BFD_Library.xml

<?xml version="1.0" ?>
<Root>
    <Pseudopotential symbol="H">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Hydrogen</Name>
        <Atomic_number>1</Atomic_number>
        <Number_of_replaced_protons>0</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.47692410</Exp>
            </Local_component>
            <Local_component>
                <Coeff>4.47692410</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.97636451</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-4.32112340</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.01841596</Exp>
            </Local_component>
              <Non-local_component>
                <Coeff>0.0</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>H(0) 1s1</Valence-Configuration>
            <pp_energy>-0.50000818</pp_energy>
            <ae_energy>-0.50000000</ae_energy>
            <diff>-0.00000818</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 2s1</Valence-Configuration>
            <pp_energy>-0.12494330</pp_energy>
            <ae_energy>-0.12500000</ae_energy>
            <diff>0.00005670</diff>
            <pp_excitation_energy_eV>10.2067</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.2049</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 3s1</Valence-Configuration>
            <pp_energy>-0.05553253</pp_energy>
            <ae_energy>-0.05555000</ae_energy>
            <diff>0.00001747</diff>
            <pp_excitation_energy_eV>12.0956</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.0949</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 4s1</Valence-Configuration>
            <pp_energy>-0.03123929</pp_energy>
            <ae_energy>-0.03125000</ae_energy>
            <diff>0.00001071</diff>
            <pp_excitation_energy_eV>12.7567</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.7561</ae_excitation_energy_eV>
            <diff_eV>0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 2p1</Valence-Configuration>
            <pp_energy>-0.12493102</pp_energy>
            <ae_energy>-0.12500000</ae_energy>
            <diff>0.00006898</diff>
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            <ae_excitation_energy_eV>10.2049</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 3p1</Valence-Configuration>
            <pp_energy>-0.05553498</pp_energy>
            <ae_energy>-0.05555000</ae_energy>
            <diff>0.00001502</diff>
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            <ae_excitation_energy_eV>12.0949</ae_excitation_energy_eV>
            <diff_eV>0.0006</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>H(0) 4p1</Valence-Configuration>
            <pp_energy>-0.03124140</pp_energy>
            <ae_energy>-0.03125000</ae_energy>
            <diff>0.00000860</diff>
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            <ae_excitation_energy_eV>12.7561</ae_excitation_energy_eV>
            <diff_eV>0.0005</diff_eV>
        </Fit-data>
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        </Basis-set>
        <Basis-set name="vtz">
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.388000" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CCSD_T_Energy>-0.49999846</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="He">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Helium</Name>
        <Atomic_number>2</Atomic_number>
        <Number_of_replaced_protons>0</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>0</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
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            <Local_component>
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        </Gaussian_expansion>
        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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                <Basis-term Exp="1.965000" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-2.86192336</HF-Energy>
            <CCSD_T_Energy>-2.90279614</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="0.035459"/>
                <Basis-term Exp="5.876024" Coeff="0.096816"/>
                <Basis-term Exp="2.184104" Coeff="0.214521"/>
                <Basis-term Exp="0.859307" Coeff="0.340033"/>
                <Basis-term Exp="0.346900" Coeff="0.349025"/>
                <Basis-term Exp="0.140004" Coeff="0.133138"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="-0.057627"/>
                <Basis-term Exp="5.876024" Coeff="-0.205015"/>
                <Basis-term Exp="2.184104" Coeff="-0.625120"/>
                <Basis-term Exp="0.859307" Coeff="-0.249861"/>
                <Basis-term Exp="0.346900" Coeff="0.718294"/>
                <Basis-term Exp="0.140004" Coeff="0.368902"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="-0.104628"/>
                <Basis-term Exp="5.876024" Coeff="-0.758661"/>
                <Basis-term Exp="2.184104" Coeff="-0.418641"/>
                <Basis-term Exp="0.859307" Coeff="1.932151"/>
                <Basis-term Exp="0.346900" Coeff="-0.644297"/>
                <Basis-term Exp="0.140004" Coeff="-0.560811"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.297600" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="5.994000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="1.745000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.560000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="4.299000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="1.223000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="2.680000" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-2.86192435</HF-Energy>
            <CCSD_T_Energy>-2.90323292</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="0.035459"/>
                <Basis-term Exp="5.876024" Coeff="0.096816"/>
                <Basis-term Exp="2.184104" Coeff="0.214521"/>
                <Basis-term Exp="0.859307" Coeff="0.340033"/>
                <Basis-term Exp="0.346900" Coeff="0.349025"/>
                <Basis-term Exp="0.140004" Coeff="0.133138"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="-0.057627"/>
                <Basis-term Exp="5.876024" Coeff="-0.205015"/>
                <Basis-term Exp="2.184104" Coeff="-0.625120"/>
                <Basis-term Exp="0.859307" Coeff="-0.249861"/>
                <Basis-term Exp="0.346900" Coeff="0.718294"/>
                <Basis-term Exp="0.140004" Coeff="0.368902"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="-0.104628"/>
                <Basis-term Exp="5.876024" Coeff="-0.758661"/>
                <Basis-term Exp="2.184104" Coeff="-0.418641"/>
                <Basis-term Exp="0.859307" Coeff="1.932151"/>
                <Basis-term Exp="0.346900" Coeff="-0.644297"/>
                <Basis-term Exp="0.140004" Coeff="-0.560811"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="-0.410582"/>
                <Basis-term Exp="5.876024" Coeff="-1.358558"/>
                <Basis-term Exp="2.184104" Coeff="3.196793"/>
                <Basis-term Exp="0.859307" Coeff="-2.107113"/>
                <Basis-term Exp="0.346900" Coeff="-0.326140"/>
                <Basis-term Exp="0.140004" Coeff="0.879736"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="14.724593" Coeff="-1.570427"/>
                <Basis-term Exp="5.876024" Coeff="1.890583"/>
                <Basis-term Exp="2.184104" Coeff="0.278007"/>
                <Basis-term Exp="0.859307" Coeff="-2.949109"/>
                <Basis-term Exp="0.346900" Coeff="3.850093"/>
                <Basis-term Exp="0.140004" Coeff="-2.010547"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.297600" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="3.627000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="1.296000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.463000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="7.666000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="2.647000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.914000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="5.411000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.707000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="3.430000" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Li">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Lithium</Name>
        <Atomic_number>3</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.41040609</Exp>
            </Local_component>
            <Local_component>
                <Coeff>5.41040609</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.70520138</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-4.60151975</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.07005488</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>7.09172172</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.34319829</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Li(0) 2s1</Valence-Configuration>
            <pp_energy>-0.19632592</pp_energy>
            <ae_energy>-0.19632329</ae_energy>
            <diff>-0.00000263</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 2p1</Valence-Configuration>
            <pp_energy>-0.12864798</pp_energy>
            <ae_energy>-0.12865564</ae_energy>
            <diff>0.00000766</diff>
            <pp_excitation_energy_eV>1.8417</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.8414</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 3s1</Valence-Configuration>
            <pp_energy>-0.07379113</pp_energy>
            <ae_energy>-0.07380080</ae_energy>
            <diff>0.00000967</diff>
            <pp_excitation_energy_eV>3.3346</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.3342</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 3p1</Valence-Configuration>
            <pp_energy>-0.05678489</pp_energy>
            <ae_energy>-0.05677357</ae_energy>
            <diff>-0.00001132</diff>
            <pp_excitation_energy_eV>3.7973</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.7976</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 4s1</Valence-Configuration>
            <pp_energy>-0.03847226</pp_energy>
            <ae_energy>-0.03847579</ae_energy>
            <diff>0.00000353</diff>
            <pp_excitation_energy_eV>4.2957</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.2955</ae_excitation_energy_eV>
            <diff_eV>0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 4p1</Valence-Configuration>
            <pp_energy>-0.03178780</pp_energy>
            <ae_energy>-0.03178117</ae_energy>
            <diff>-0.00000663</diff>
            <pp_excitation_energy_eV>4.4776</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.4777</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 5s1</Valence-Configuration>
            <pp_energy>-0.02356919</pp_energy>
            <ae_energy>-0.02357078</ae_energy>
            <diff>0.00000159</diff>
            <pp_excitation_energy_eV>4.7012</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.7011</ae_excitation_energy_eV>
            <diff_eV>0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Li(0) 6p1</Valence-Configuration>
            <pp_energy>-0.02027952</pp_energy>
            <ae_energy>-0.02027572</ae_energy>
            <diff>-0.00000380</diff>
            <pp_excitation_energy_eV>4.7908</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.7908</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.19611582</HF-Energy>
            <CCSD_T_Energy>-0.19611582</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.005887"/>
                <Basis-term Exp="0.725995" Coeff="-0.057751"/>
                <Basis-term Exp="0.309251" Coeff="-0.111789"/>
                <Basis-term Exp="0.110313" Coeff="0.361605"/>
                <Basis-term Exp="0.048874" Coeff="-0.241554"/>
                <Basis-term Exp="0.021768" Coeff="1.027902"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.021568"/>
                <Basis-term Exp="0.725995" Coeff="-0.162539"/>
                <Basis-term Exp="0.309251" Coeff="0.000231"/>
                <Basis-term Exp="0.110313" Coeff="0.104303"/>
                <Basis-term Exp="0.048874" Coeff="2.112288"/>
                <Basis-term Exp="0.021768" Coeff="-1.974803"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.028050" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="3" Angular_momentum="p">
                <Basis-term Exp="1.534000" Coeff="0.022786"/>
                <Basis-term Exp="0.274900" Coeff="0.139102"/>
                <Basis-term Exp="0.073620" Coeff="0.500375"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.19631229</HF-Energy>
            <CCSD_T_Energy>-0.19631229</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.005887"/>
                <Basis-term Exp="0.725995" Coeff="-0.057751"/>
                <Basis-term Exp="0.309251" Coeff="-0.111789"/>
                <Basis-term Exp="0.110313" Coeff="0.361605"/>
                <Basis-term Exp="0.048874" Coeff="-0.241554"/>
                <Basis-term Exp="0.021768" Coeff="1.027902"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.021568"/>
                <Basis-term Exp="0.725995" Coeff="-0.162539"/>
                <Basis-term Exp="0.309251" Coeff="0.000231"/>
                <Basis-term Exp="0.110313" Coeff="0.104303"/>
                <Basis-term Exp="0.048874" Coeff="2.112288"/>
                <Basis-term Exp="0.021768" Coeff="-1.974803"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="-0.030846"/>
                <Basis-term Exp="0.725995" Coeff="0.243037"/>
                <Basis-term Exp="0.309251" Coeff="0.304338"/>
                <Basis-term Exp="0.110313" Coeff="-3.800734"/>
                <Basis-term Exp="0.048874" Coeff="5.123011"/>
                <Basis-term Exp="0.021768" Coeff="-2.224756"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.028050" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="3" Angular_momentum="p">
                <Basis-term Exp="1.534000" Coeff="0.022786"/>
                <Basis-term Exp="0.274900" Coeff="0.139102"/>
                <Basis-term Exp="0.073620" Coeff="0.500375"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.024030" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.123900" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.19632529</HF-Energy>
            <CCSD_T_Energy>-0.19632529</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.005887"/>
                <Basis-term Exp="0.725995" Coeff="-0.057751"/>
                <Basis-term Exp="0.309251" Coeff="-0.111789"/>
                <Basis-term Exp="0.110313" Coeff="0.361605"/>
                <Basis-term Exp="0.048874" Coeff="-0.241554"/>
                <Basis-term Exp="0.021768" Coeff="1.027902"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.021568"/>
                <Basis-term Exp="0.725995" Coeff="-0.162539"/>
                <Basis-term Exp="0.309251" Coeff="0.000231"/>
                <Basis-term Exp="0.110313" Coeff="0.104303"/>
                <Basis-term Exp="0.048874" Coeff="2.112288"/>
                <Basis-term Exp="0.021768" Coeff="-1.974803"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="-0.030846"/>
                <Basis-term Exp="0.725995" Coeff="0.243037"/>
                <Basis-term Exp="0.309251" Coeff="0.304338"/>
                <Basis-term Exp="0.110313" Coeff="-3.800734"/>
                <Basis-term Exp="0.048874" Coeff="5.123011"/>
                <Basis-term Exp="0.021768" Coeff="-2.224756"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.300202"/>
                <Basis-term Exp="0.725995" Coeff="-2.168856"/>
                <Basis-term Exp="0.309251" Coeff="5.224024"/>
                <Basis-term Exp="0.110313" Coeff="-6.124130"/>
                <Basis-term Exp="0.048874" Coeff="4.531279"/>
                <Basis-term Exp="0.021768" Coeff="-1.488295"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.028050" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="3" Angular_momentum="p">
                <Basis-term Exp="1.534000" Coeff="0.022786"/>
                <Basis-term Exp="0.274900" Coeff="0.139102"/>
                <Basis-term Exp="0.073620" Coeff="0.500375"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.055780" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.020500" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.187400" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.080100" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.182900" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-0.19632547</HF-Energy>
            <CCSD_T_Energy>-0.19632547</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.005887"/>
                <Basis-term Exp="0.725995" Coeff="-0.057751"/>
                <Basis-term Exp="0.309251" Coeff="-0.111789"/>
                <Basis-term Exp="0.110313" Coeff="0.361605"/>
                <Basis-term Exp="0.048874" Coeff="-0.241554"/>
                <Basis-term Exp="0.021768" Coeff="1.027902"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.021568"/>
                <Basis-term Exp="0.725995" Coeff="-0.162539"/>
                <Basis-term Exp="0.309251" Coeff="0.000231"/>
                <Basis-term Exp="0.110313" Coeff="0.104303"/>
                <Basis-term Exp="0.048874" Coeff="2.112288"/>
                <Basis-term Exp="0.021768" Coeff="-1.974803"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="-0.030846"/>
                <Basis-term Exp="0.725995" Coeff="0.243037"/>
                <Basis-term Exp="0.309251" Coeff="0.304338"/>
                <Basis-term Exp="0.110313" Coeff="-3.800734"/>
                <Basis-term Exp="0.048874" Coeff="5.123011"/>
                <Basis-term Exp="0.021768" Coeff="-2.224756"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="0.300202"/>
                <Basis-term Exp="0.725995" Coeff="-2.168856"/>
                <Basis-term Exp="0.309251" Coeff="5.224024"/>
                <Basis-term Exp="0.110313" Coeff="-6.124130"/>
                <Basis-term Exp="0.048874" Coeff="4.531279"/>
                <Basis-term Exp="0.021768" Coeff="-1.488295"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.865990" Coeff="-1.546729"/>
                <Basis-term Exp="0.725995" Coeff="4.998600"/>
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                <Basis-term Exp="0.048874" Coeff="-1.961666"/>
                <Basis-term Exp="0.021768" Coeff="0.595719"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.028050" Coeff="1.000000"/>
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            <Contraction nterms="3" Angular_momentum="p">
                <Basis-term Exp="1.534000" Coeff="0.022786"/>
                <Basis-term Exp="0.274900" Coeff="0.139102"/>
                <Basis-term Exp="0.073620" Coeff="0.500375"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.119200" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.044740" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.017950" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.344000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.153000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.068000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.246000" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.129200" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="0.238000" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Be">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Beryllium</Name>
        <Atomic_number>4</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.58686001</Exp>
            </Local_component>
            <Local_component>
                <Coeff>9.17372003</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.29371778</Exp>
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            <Local_component>
                <Coeff>-8.12599146</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.10401964</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>14.90499810</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.71723988</Exp>
                <Proj>0</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s2</Valence-Configuration>
            <pp_energy>-0.96209619</pp_energy>
            <ae_energy>-0.96186235</ae_energy>
            <diff>-0.00023384</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2p2</Valence-Configuration>
            <pp_energy>-0.70767420</pp_energy>
            <ae_energy>-0.70806862</ae_energy>
            <diff>0.00039442</diff>
            <pp_excitation_energy_eV>6.9236</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.9065</ae_excitation_energy_eV>
            <diff_eV>0.0171</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 3s2</Valence-Configuration>
            <pp_energy>-0.38416419</pp_energy>
            <ae_energy>-0.38410261</ae_energy>
            <diff>-0.00006158</diff>
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            <ae_excitation_energy_eV>15.7226</ae_excitation_energy_eV>
            <diff_eV>0.0047</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 3p2</Valence-Configuration>
            <pp_energy>-0.32543210</pp_energy>
            <ae_energy>-0.32512260</ae_energy>
            <diff>-0.00030950</diff>
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            <ae_excitation_energy_eV>17.3277</ae_excitation_energy_eV>
            <diff_eV>-0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(+) 2s1</Valence-Configuration>
            <pp_energy>-0.66588034</pp_energy>
            <ae_energy>-0.66619167</ae_energy>
            <diff>0.00031133</diff>
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            <ae_excitation_energy_eV>8.0461</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(+) 2p1</Valence-Configuration>
            <pp_energy>-0.51958750</pp_energy>
            <ae_energy>-0.51958021</ae_energy>
            <diff>-0.00000729</diff>
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            <ae_excitation_energy_eV>12.0359</ae_excitation_energy_eV>
            <diff_eV>0.0062</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(+) 3s1</Valence-Configuration>
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            <ae_energy>-0.26652269</ae_energy>
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            <ae_excitation_energy_eV>18.9223</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_2p1</Valence-Configuration>
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            <ae_excitation_energy_eV>2.6213</ae_excitation_energy_eV>
            <diff_eV>-0.0107</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_4p1</Valence-Configuration>
            <pp_energy>-0.70235212</pp_energy>
            <ae_energy>-0.70259209</ae_energy>
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            <ae_excitation_energy_eV>7.0555</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_3p1</Valence-Configuration>
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            <ae_excitation_energy_eV>6.1709</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_3d1</Valence-Configuration>
            <pp_energy>-0.72214975</pp_energy>
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            <ae_excitation_energy_eV>6.5149</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_4s1</Valence-Configuration>
            <pp_energy>-0.71270250</pp_energy>
            <ae_energy>-0.71227145</ae_energy>
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            <ae_excitation_energy_eV>6.7921</ae_excitation_energy_eV>
            <diff_eV>-0.0054</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 3d2</Valence-Configuration>
            <pp_energy>-0.29473932</pp_energy>
            <ae_energy>-0.29476257</ae_energy>
            <diff>0.00002325</diff>
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            <ae_excitation_energy_eV>18.1539</ae_excitation_energy_eV>
            <diff_eV>0.0070</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Be(0) 2s1_4d1</Valence-Configuration>
            <pp_energy>-0.69751609</pp_energy>
            <ae_energy>-0.69782743</ae_energy>
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            <ae_excitation_energy_eV>7.1852</ae_excitation_energy_eV>
            <diff_eV>0.0148</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.96198978</HF-Energy>
            <CCSD_T_Energy>-1.00330234</CCSD_T_Energy>
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                <Basis-term Exp="0.178640" Coeff="0.447713"/>
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                <Basis-term Exp="0.032780" Coeff="0.143845"/>
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        <Basis-set name="vtz">
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        <Basis-set name="vqz">
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>12.5839</ae_excitation_energy_eV>
            <diff_eV>0.0273</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(++) 3d1</Valence-Configuration>
            <pp_energy>-0.50111588</pp_energy>
            <ae_energy>-0.50023193</ae_energy>
            <diff>-0.00088395</diff>
            <pp_excitation_energy_eV>55.5846</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>55.5996</ae_excitation_energy_eV>
            <diff_eV>-0.0150</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_4d1</Valence-Configuration>
            <pp_energy>-2.28330560</pp_energy>
            <ae_energy>-2.28352417</ae_energy>
            <diff>0.00021857</diff>
            <pp_excitation_energy_eV>7.0857</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.0707</ae_excitation_energy_eV>
            <diff_eV>0.0150</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>B(0) 2s2_5d1</Valence-Configuration>
            <pp_energy>-2.27190730</pp_energy>
            <ae_energy>-2.27212535</ae_energy>
            <diff>0.00021805</diff>
            <pp_excitation_energy_eV>7.3959</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.3809</ae_excitation_energy_eV>
            <diff_eV>0.0150</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-2.543713</HF-Energy>
            <CCSD_T_Energy>-2.608984</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.040569" Coeff="0.032031"/>
                <Basis-term Exp="0.081044" Coeff="0.243317"/>
                <Basis-term Exp="0.161898" Coeff="0.434636"/>
                <Basis-term Exp="0.323418" Coeff="0.329581"/>
                <Basis-term Exp="0.646080" Coeff="0.111875"/>
                <Basis-term Exp="1.290648" Coeff="-0.078699"/>
                <Basis-term Exp="2.578276" Coeff="-0.098781"/>
                <Basis-term Exp="5.150520" Coeff="0.016164"/>
                <Basis-term Exp="10.288990" Coeff="-0.000016"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.082513" Coeff="1.000000"/>
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                <Basis-term Exp="0.029207" Coeff="0.019909"/>
                <Basis-term Exp="0.058408" Coeff="0.141775"/>
                <Basis-term Exp="0.116803" Coeff="0.294463"/>
                <Basis-term Exp="0.233582" Coeff="0.309028"/>
                <Basis-term Exp="0.467115" Coeff="0.236378"/>
                <Basis-term Exp="0.934132" Coeff="0.131317"/>
                <Basis-term Exp="1.868068" Coeff="0.066454"/>
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                <Basis-term Exp="7.470701" Coeff="0.002837"/>
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                <Basis-term Exp="0.349879" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vtz">
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            <CCSD_T_Energy>-2.617159</CCSD_T_Energy>
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                <Basis-term Exp="0.646080" Coeff="0.111875"/>
                <Basis-term Exp="1.290648" Coeff="-0.078699"/>
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                <Basis-term Exp="10.288990" Coeff="-0.000016"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.626026" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.092094" Coeff="1.000000"/>
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                <Basis-term Exp="0.058408" Coeff="0.141775"/>
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                <Basis-term Exp="0.934132" Coeff="0.131317"/>
                <Basis-term Exp="1.868068" Coeff="0.066454"/>
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                <Basis-term Exp="7.470701" Coeff="0.002837"/>
            </Contraction>
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            <Contraction nterms="1" Angular_momentum="p">
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.699153" Coeff="1.000000"/>
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                <Basis-term Exp="0.478872" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-2.543755</HF-Energy>
            <CCSD_T_Energy>-2.618972</CCSD_T_Energy>
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                <Basis-term Exp="0.081044" Coeff="0.243317"/>
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                <Basis-term Exp="0.323418" Coeff="0.329581"/>
                <Basis-term Exp="0.646080" Coeff="0.111875"/>
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            <Contraction nterms="1" Angular_momentum="s">
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.422217" Coeff="1.000000"/>
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                <Basis-term Exp="0.196614" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.447031" Coeff="1.000000"/>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Carbon</Name>
        <Atomic_number>6</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
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        <Number_of_projectors>1</Number_of_projectors>
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            <Local_component>
                <Coeff>4.00000000</Coeff>
                <r_to_n>-1</r_to_n>
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            <Local_component>
                <Coeff>33.43895285</Coeff>
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            <Local_component>
                <Coeff>-19.17537323</Coeff>
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                <Coeff>22.55164191</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.02991637</Exp>
                <Proj>0</Proj>
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        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p2</Valence-Configuration>
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            <ae_energy>-5.29995555</ae_energy>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(0) 2s1_2p3</Valence-Configuration>
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            <ae_energy>-4.97719034</ae_energy>
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            <ae_excitation_energy_eV>8.7834</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s2_2p1</Valence-Configuration>
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            <ae_energy>-4.93261961</ae_energy>
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            <ae_excitation_energy_eV>9.9963</ae_excitation_energy_eV>
            <diff_eV>0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s1_2p2</Valence-Configuration>
            <pp_energy>-4.63731360</pp_energy>
            <ae_energy>-4.63729060</ae_energy>
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            <ae_excitation_energy_eV>18.0332</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
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        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p1_3d1</Valence-Configuration>
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            <ae_excitation_energy_eV>8.4715</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s2_3d1</Valence-Configuration>
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            <ae_excitation_energy_eV>27.8272</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p1_3s1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>C(0) 2s1_2p2_3d1</Valence-Configuration>
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            <ae_excitation_energy_eV>16.5056</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>C(0) 2s2_3d2</Valence-Configuration>
            <pp_energy>-4.34981246</pp_energy>
            <ae_energy>-4.34985044</ae_energy>
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            <ae_excitation_energy_eV>25.8553</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>C(+) 2s2_4d1</Valence-Configuration>
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            <ae_energy>-4.17716527</ae_energy>
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            <ae_excitation_energy_eV>30.5546</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
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        <Fit-data>
            <Valence-Configuration>C(0) 2s2_2p1_4d1</Valence-Configuration>
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            <ae_excitation_energy_eV>9.1385</ae_excitation_energy_eV>
            <diff_eV>0.0040</diff_eV>
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        <Fit-data>
            <Valence-Configuration>C(-) 2s2_2p3</Valence-Configuration>
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            <ae_energy>-5.28276182</ae_energy>
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            <ae_excitation_energy_eV>0.4679</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>C(++) 2s2</Valence-Configuration>
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            <ae_energy>-4.04897111</ae_energy>
            <diff>-0.00005135</diff>
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            <ae_excitation_energy_eV>34.0432</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
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        <Basis-set name="vdz">
            <HF-Energy>-5.328990</HF-Energy>
            <CCSD_T_Energy>-5.409230</CCSD_T_Energy>
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                <Basis-term Exp="13.073594" Coeff="-0.000705"/>
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            <Contraction nterms="1" Angular_momentum="s">
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                <Basis-term Exp="0.029281" Coeff="0.001787"/>
                <Basis-term Exp="0.058547" Coeff="0.050426"/>
                <Basis-term Exp="0.117063" Coeff="0.191634"/>
                <Basis-term Exp="0.234064" Coeff="0.302667"/>
                <Basis-term Exp="0.468003" Coeff="0.289868"/>
                <Basis-term Exp="0.935757" Coeff="0.210979"/>
                <Basis-term Exp="1.871016" Coeff="0.112024"/>
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                <Basis-term Exp="7.480076" Coeff="0.021931"/>
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                <Basis-term Exp="0.561161" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-5.329011</HF-Energy>
            <CCSD_T_Energy>-5.427351</CCSD_T_Energy>
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            <Contraction nterms="1" Angular_momentum="s">
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                <Basis-term Exp="0.132800" Coeff="1.000000"/>
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                <Basis-term Exp="0.058547" Coeff="0.050426"/>
                <Basis-term Exp="0.117063" Coeff="0.191634"/>
                <Basis-term Exp="0.234064" Coeff="0.302667"/>
                <Basis-term Exp="0.468003" Coeff="0.289868"/>
                <Basis-term Exp="0.935757" Coeff="0.210979"/>
                <Basis-term Exp="1.871016" Coeff="0.112024"/>
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                <Basis-term Exp="0.773485" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vqz">
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                <Basis-term Exp="0.102619" Coeff="0.169852"/>
                <Basis-term Exp="0.205100" Coeff="0.397529"/>
                <Basis-term Exp="0.409924" Coeff="0.380369"/>
                <Basis-term Exp="0.819297" Coeff="0.180113"/>
                <Basis-term Exp="1.637494" Coeff="-0.033512"/>
                <Basis-term Exp="3.272791" Coeff="-0.121499"/>
                <Basis-term Exp="6.541187" Coeff="0.015176"/>
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            <Contraction nterms="1" Angular_momentum="s">
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                <Basis-term Exp="0.269659" Coeff="1.000000"/>
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    </Pseudopotential>
    <Pseudopotential symbol="N">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Nitrogen</Name>
        <Atomic_number>7</Atomic_number>
        <Number_of_replaced_protons>2</Number_of_replaced_protons>
        <Effective_core_charge>5</Effective_core_charge>
        <Number_of_projectors>1</Number_of_projectors>
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            <Local_component>
                <Coeff>5.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>9.23501007</Exp>
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            <Local_component>
                <Coeff>46.17505034</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>7.66830008</Exp>
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            <Local_component>
                <Coeff>-30.18893534</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>7.34486070</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>31.69720409</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.99536540</Exp>
                <Proj>0</Proj>
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        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>N(+) 2s2_2p1_4d1</Valence-Configuration>
            <pp_energy>-9.56331204</pp_energy>
            <ae_energy>-9.56340868</ae_energy>
            <diff>0.00009664</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s1_2p4</Valence-Configuration>
            <pp_energy>-8.21130860</pp_energy>
            <ae_energy>-8.21153863</ae_energy>
            <diff>0.00023003</diff>
            <pp_excitation_energy_eV>36.7922</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.7886</ae_excitation_energy_eV>
            <diff_eV>0.0036</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(++) 2s2_2p1</Valence-Configuration>
            <pp_energy>-9.08380377</pp_energy>
            <ae_energy>-9.08387676</ae_energy>
            <diff>0.00007299</diff>
            <pp_excitation_energy_eV>13.0489</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.0496</ae_excitation_energy_eV>
            <diff_eV>-0.0006</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(+) 2s2_2p1_3d1</Valence-Configuration>
            <pp_energy>-8.08322107</pp_energy>
            <ae_energy>-8.08340870</ae_energy>
            <diff>0.00018763</diff>
            <pp_excitation_energy_eV>40.2779</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>40.2754</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(-) 2s2_2p4</Valence-Configuration>
            <pp_energy>-8.31125530</pp_energy>
            <ae_energy>-8.31152326</ae_energy>
            <diff>0.00026796</diff>
            <pp_excitation_energy_eV>34.0723</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>34.0677</ae_excitation_energy_eV>
            <diff_eV>0.0047</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(+++) 2s2</Valence-Configuration>
            <pp_energy>-9.56113013</pp_energy>
            <ae_energy>-9.56137145</ae_energy>
            <diff>0.00024132</diff>
            <pp_excitation_energy_eV>0.0594</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0554</ae_excitation_energy_eV>
            <diff_eV>0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(+) 2s2_2p2</Valence-Configuration>
            <pp_energy>-6.35004495</pp_energy>
            <ae_energy>-6.34993962</ae_energy>
            <diff>-0.00010533</diff>
            <pp_excitation_energy_eV>87.4430</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>87.4485</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_3d1</Valence-Configuration>
            <pp_energy>-9.11482173</pp_energy>
            <ae_energy>-9.11489046</ae_energy>
            <diff>0.00006873</diff>
            <pp_excitation_energy_eV>12.2048</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.2056</ae_excitation_energy_eV>
            <diff_eV>-0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_3s1</Valence-Configuration>
            <pp_energy>-9.17072902</pp_energy>
            <ae_energy>-9.17080061</ae_energy>
            <diff>0.00007159</diff>
            <pp_excitation_energy_eV>10.6834</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.6841</ae_excitation_energy_eV>
            <diff_eV>-0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_4p1</Valence-Configuration>
            <pp_energy>-9.25645996</pp_energy>
            <ae_energy>-9.25591688</ae_energy>
            <diff>-0.00054308</diff>
            <pp_excitation_energy_eV>8.3504</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.3678</ae_excitation_energy_eV>
            <diff_eV>-0.0174</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>N(0) 2s2_2p2_4d1</Valence-Configuration>
            <pp_energy>-9.16050763</pp_energy>
            <ae_energy>-9.16000063</ae_energy>
            <diff>-0.00050700</diff>
            <pp_excitation_energy_eV>10.9616</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.9780</ae_excitation_energy_eV>
            <diff_eV>-0.0164</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-9.668376</HF-Energy>
            <CCSD_T_Energy>-9.760290</CCSD_T_Energy>
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                <Basis-term Exp="0.967080" Coeff="0.267861"/>
                <Basis-term Exp="2.068221" Coeff="0.000248"/>
                <Basis-term Exp="4.423150" Coeff="-0.132606"/>
                <Basis-term Exp="9.459462" Coeff="0.014437"/>
                <Basis-term Exp="20.230246" Coeff="0.000359"/>
                <Basis-term Exp="43.264919" Coeff="-0.000094"/>
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                <Basis-term Exp="0.175123" Coeff="1.000000"/>
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                <Basis-term Exp="0.073234" Coeff="0.035758"/>
                <Basis-term Exp="0.145867" Coeff="0.153945"/>
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                <Basis-term Exp="0.578683" Coeff="0.297676"/>
                <Basis-term Exp="1.152612" Coeff="0.234403"/>
                <Basis-term Exp="2.295756" Coeff="0.140321"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.223042" Coeff="1.000000"/>
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                <Basis-term Exp="0.832058" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-9.668376</HF-Energy>
            <CCSD_T_Energy>-9.790402</CCSD_T_Energy>
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            </Contraction>
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        </Basis-set>
        <Basis-set name="vqz">
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                <Basis-term Exp="0.145867" Coeff="0.153945"/>
                <Basis-term Exp="0.290535" Coeff="0.277656"/>
                <Basis-term Exp="0.578683" Coeff="0.297676"/>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Atomic_number>8</Atomic_number>
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        <Number_of_projectors>1</Number_of_projectors>
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                <Coeff>6.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>9.29793903</Exp>
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            <Local_component>
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                <Proj>0</Proj>
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        </Gaussian_expansion>
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            <Valence-Configuration>O(0) 2s2_2p4</Valence-Configuration>
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        <Fit-data>
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            <ae_energy>-15.12953576</ae_energy>
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            <ae_excitation_energy_eV>14.5748</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(+) 2s0_2p5</Valence-Configuration>
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            <ae_energy>-13.72058860</ae_energy>
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            <ae_excitation_energy_eV>52.9166</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_3d1</Valence-Configuration>
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            <ae_energy>-15.18535231</ae_energy>
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            <ae_excitation_energy_eV>13.0558</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(+) 2s2_2p2_3d1</Valence-Configuration>
            <pp_energy>-14.17230443</pp_energy>
            <ae_energy>-14.17233529</ae_energy>
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            <ae_excitation_energy_eV>40.6232</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_4s1</Valence-Configuration>
            <pp_energy>-15.19230245</pp_energy>
            <ae_energy>-15.19215547</ae_energy>
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            <ae_excitation_energy_eV>12.8707</ae_excitation_energy_eV>
            <diff_eV>-0.0041</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p2_3d2</Valence-Configuration>
            <pp_energy>-14.24467443</pp_energy>
            <ae_energy>-14.24470256</ae_energy>
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            <pp_excitation_energy_eV>38.6545</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>38.6538</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(+) 2s2_2p2_4d1</Valence-Configuration>
            <pp_energy>-14.07273637</pp_energy>
            <ae_energy>-14.07273886</ae_energy>
            <diff>0.00000249</diff>
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            <ae_excitation_energy_eV>43.3335</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_4d1</Valence-Configuration>
            <pp_energy>-15.16085083</pp_energy>
            <ae_energy>-15.16093722</ae_energy>
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            <ae_excitation_energy_eV>13.7202</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(-) 2s2_2p5</Valence-Configuration>
            <pp_energy>-15.68539873</pp_energy>
            <ae_energy>-15.68541143</ae_energy>
            <diff>0.00001270</diff>
            <pp_excitation_energy_eV>-0.5521</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.5523</ae_excitation_energy_eV>
            <diff_eV>0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(++) 2s2_2p2</Valence-Configuration>
            <pp_energy>-13.94494662</pp_energy>
            <ae_energy>-13.94491418</ae_energy>
            <diff>-0.00003244</diff>
            <pp_excitation_energy_eV>46.8110</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>46.8120</ae_excitation_energy_eV>
            <diff_eV>-0.0010</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>O(0) 2s2_2p3_4p1</Valence-Configuration>
            <pp_energy>-15.17655340</pp_energy>
            <ae_energy>-15.17639582</ae_energy>
            <diff>-0.00015758</diff>
            <pp_excitation_energy_eV>13.2952</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.2996</ae_excitation_energy_eV>
            <diff_eV>-0.0044</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-15.705942</HF-Energy>
            <CCSD_T_Energy>-15.829790</CCSD_T_Energy>
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                <Basis-term Exp="1.232753" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vtz">
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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                <Basis-term Exp="0.472224" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="2.371533" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-34.976232</CCSD_T_Energy>
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                <Basis-term Exp="0.205835" Coeff="0.057514"/>
                <Basis-term Exp="0.391384" Coeff="0.215776"/>
                <Basis-term Exp="0.744196" Coeff="0.374799"/>
                <Basis-term Exp="1.415048" Coeff="0.326313"/>
                <Basis-term Exp="2.690638" Coeff="0.166383"/>
                <Basis-term Exp="5.116103" Coeff="-0.039149"/>
                <Basis-term Exp="9.727994" Coeff="-0.085909"/>
                <Basis-term Exp="18.497256" Coeff="0.006816"/>
                <Basis-term Exp="35.171534" Coeff="0.000206"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.317767" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.534557" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.121772" Coeff="0.029943"/>
                <Basis-term Exp="0.238248" Coeff="0.114200"/>
                <Basis-term Exp="0.466136" Coeff="0.219618"/>
                <Basis-term Exp="0.912002" Coeff="0.268864"/>
                <Basis-term Exp="1.784344" Coeff="0.256932"/>
                <Basis-term Exp="3.491095" Coeff="0.191378"/>
                <Basis-term Exp="6.830378" Coeff="0.112176"/>
                <Basis-term Exp="13.363732" Coeff="0.063317"/>
                <Basis-term Exp="26.146332" Coeff="0.008057"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.294665" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.962126" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="1.134063" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="4.161437" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="2.556751" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-35.017566</CCSD_T_Energy>
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                <Basis-term Exp="0.205835" Coeff="0.057514"/>
                <Basis-term Exp="0.391384" Coeff="0.215776"/>
                <Basis-term Exp="0.744196" Coeff="0.374799"/>
                <Basis-term Exp="1.415048" Coeff="0.326313"/>
                <Basis-term Exp="2.690638" Coeff="0.166383"/>
                <Basis-term Exp="5.116103" Coeff="-0.039149"/>
                <Basis-term Exp="9.727994" Coeff="-0.085909"/>
                <Basis-term Exp="18.497256" Coeff="0.006816"/>
                <Basis-term Exp="35.171534" Coeff="0.000206"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.399186" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="1.658402" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="2.261159" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="0.121772" Coeff="0.029943"/>
                <Basis-term Exp="0.238248" Coeff="0.114200"/>
                <Basis-term Exp="0.466136" Coeff="0.219618"/>
                <Basis-term Exp="0.912002" Coeff="0.268864"/>
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                <Basis-term Exp="3.491095" Coeff="0.191378"/>
                <Basis-term Exp="6.830378" Coeff="0.112176"/>
                <Basis-term Exp="13.363732" Coeff="0.063317"/>
                <Basis-term Exp="26.146332" Coeff="0.008057"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.245215" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.757342" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="1.938376" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.738131" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="2.188751" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="6.170224" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.589986" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="4.849402" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="3.228793" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-34.709059</HF-Energy>
            <CCSD_T_Energy>-35.027534</CCSD_T_Energy>
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                <Basis-term Exp="0.391384" Coeff="0.215776"/>
                <Basis-term Exp="0.744196" Coeff="0.374799"/>
                <Basis-term Exp="1.415048" Coeff="0.326313"/>
                <Basis-term Exp="2.690638" Coeff="0.166383"/>
                <Basis-term Exp="5.116103" Coeff="-0.039149"/>
                <Basis-term Exp="9.727994" Coeff="-0.085909"/>
                <Basis-term Exp="18.497256" Coeff="0.006816"/>
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            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.318678" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.830178" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="1.591904" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="2.744999" Coeff="1.000000"/>
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            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.121772" Coeff="0.029943"/>
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                <Basis-term Exp="0.466136" Coeff="0.219618"/>
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                <Basis-term Exp="26.146332" Coeff="0.008057"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.218226" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.636921" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="1.888191" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="3.020108" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.654924" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="1.931502" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="5.027566" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="6.989700" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.314297" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="4.065928" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="5.587487" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="2.070925" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="6.073107" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="3.743118" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Na">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Sodium</Name>
        <Atomic_number>11</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.35838717</Exp>
            </Local_component>
            <Local_component>
                <Coeff>5.35838717</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.67918975</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-2.07764789</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.60507673</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>10.69640234</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.32389367</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>10.11238853</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.14052020</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Na(0) 3s1</Valence-Configuration>
            <pp_energy>-0.18214394</pp_energy>
            <ae_energy>-0.18216089</ae_energy>
            <diff>0.00001695</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 3p1</Valence-Configuration>
            <pp_energy>-0.10946887</pp_energy>
            <ae_energy>-0.10944886</ae_energy>
            <diff>-0.00002001</diff>
            <pp_excitation_energy_eV>1.9777</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.9787</ae_excitation_energy_eV>
            <diff_eV>-0.0010</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 3d1</Valence-Configuration>
            <pp_energy>-0.05557379</pp_energy>
            <ae_energy>-0.05566681</ae_energy>
            <diff>0.00009302</diff>
            <pp_excitation_energy_eV>3.4444</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.4423</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 4s1</Valence-Configuration>
            <pp_energy>-0.07022304</pp_energy>
            <ae_energy>-0.07016453</ae_energy>
            <diff>-0.00005851</diff>
            <pp_excitation_energy_eV>3.0457</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.0478</ae_excitation_energy_eV>
            <diff_eV>-0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 4p1</Valence-Configuration>
            <pp_energy>-0.05027656</pp_energy>
            <ae_energy>-0.05032317</ae_energy>
            <diff>0.00004661</diff>
            <pp_excitation_energy_eV>3.5885</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.5877</ae_excitation_energy_eV>
            <diff_eV>0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 4d1</Valence-Configuration>
            <pp_energy>-0.03126079</pp_energy>
            <ae_energy>-0.03131531</ae_energy>
            <diff>0.00005452</diff>
            <pp_excitation_energy_eV>4.1060</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.1050</ae_excitation_energy_eV>
            <diff_eV>0.0010</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 5s1</Valence-Configuration>
            <pp_energy>-0.03708731</pp_energy>
            <ae_energy>-0.03705939</ae_energy>
            <diff>-0.00002792</diff>
            <pp_excitation_energy_eV>3.9474</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.9487</ae_excitation_energy_eV>
            <diff_eV>-0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 5p1</Valence-Configuration>
            <pp_energy>-0.02890297</pp_energy>
            <ae_energy>-0.02893236</ae_energy>
            <diff>0.00002939</diff>
            <pp_excitation_energy_eV>4.1702</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.1698</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Na(0) 6s1</Valence-Configuration>
            <pp_energy>-0.02289518</pp_energy>
            <ae_energy>-0.02288060</ae_energy>
            <diff>-0.00001458</diff>
            <pp_excitation_energy_eV>4.3337</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.3345</ae_excitation_energy_eV>
            <diff_eV>-0.0009</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.18200478</HF-Energy>
            <CCSD_T_Energy>-0.18200478</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.016543"/>
                <Basis-term Exp="0.730245" Coeff="-0.070302"/>
                <Basis-term Exp="0.310223" Coeff="-0.112523"/>
                <Basis-term Exp="0.092031" Coeff="0.249490"/>
                <Basis-term Exp="0.043335" Coeff="-0.049536"/>
                <Basis-term Exp="0.019667" Coeff="0.919011"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.047476"/>
                <Basis-term Exp="0.730245" Coeff="-0.203137"/>
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            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.191176" Coeff="0.008098"/>
                <Basis-term Exp="0.688275" Coeff="-0.046550"/>
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            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.023070" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.18213713</HF-Energy>
            <CCSD_T_Energy>-0.18213713</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.016543"/>
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            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.047476"/>
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            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="-0.141159"/>
                <Basis-term Exp="0.730245" Coeff="0.624950"/>
                <Basis-term Exp="0.310223" Coeff="-0.305184"/>
                <Basis-term Exp="0.092031" Coeff="-3.427996"/>
                <Basis-term Exp="0.043335" Coeff="5.157414"/>
                <Basis-term Exp="0.019667" Coeff="-2.323563"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.191176" Coeff="0.008098"/>
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            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
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            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.097300" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.18214347</HF-Energy>
            <CCSD_T_Energy>-0.18214347</CCSD_T_Energy>
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            </Contraction>
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            </Contraction>
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            </Contraction>
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            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.023070" Coeff="1.000000"/>
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            </Contraction>
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                <Basis-term Exp="0.688275" Coeff="-0.316164"/>
                <Basis-term Exp="0.158308" Coeff="3.096768"/>
                <Basis-term Exp="0.094423" Coeff="-3.109690"/>
                <Basis-term Exp="0.036269" Coeff="0.145766"/>
                <Basis-term Exp="0.014748" Coeff="0.651657"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.136700" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.063600" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.139700" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-0.18214357</HF-Energy>
            <CCSD_T_Energy>-0.18214357</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.016543"/>
                <Basis-term Exp="0.730245" Coeff="-0.070302"/>
                <Basis-term Exp="0.310223" Coeff="-0.112523"/>
                <Basis-term Exp="0.092031" Coeff="0.249490"/>
                <Basis-term Exp="0.043335" Coeff="-0.049536"/>
                <Basis-term Exp="0.019667" Coeff="0.919011"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.047476"/>
                <Basis-term Exp="0.730245" Coeff="-0.203137"/>
                <Basis-term Exp="0.310223" Coeff="-0.054702"/>
                <Basis-term Exp="0.092031" Coeff="0.305867"/>
                <Basis-term Exp="0.043335" Coeff="1.913205"/>
                <Basis-term Exp="0.019667" Coeff="-1.942172"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="-0.141159"/>
                <Basis-term Exp="0.730245" Coeff="0.624950"/>
                <Basis-term Exp="0.310223" Coeff="-0.305184"/>
                <Basis-term Exp="0.092031" Coeff="-3.427996"/>
                <Basis-term Exp="0.043335" Coeff="5.157414"/>
                <Basis-term Exp="0.019667" Coeff="-2.323563"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.525461"/>
                <Basis-term Exp="0.730245" Coeff="-2.551559"/>
                <Basis-term Exp="0.310223" Coeff="4.755408"/>
                <Basis-term Exp="0.092031" Coeff="-5.892065"/>
                <Basis-term Exp="0.043335" Coeff="5.132835"/>
                <Basis-term Exp="0.019667" Coeff="-1.748376"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="-2.587318"/>
                <Basis-term Exp="0.730245" Coeff="6.030997"/>
                <Basis-term Exp="0.310223" Coeff="-4.435313"/>
                <Basis-term Exp="0.092031" Coeff="2.774448"/>
                <Basis-term Exp="0.043335" Coeff="-1.975312"/>
                <Basis-term Exp="0.019667" Coeff="0.606354"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.023070" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.191176" Coeff="0.008098"/>
                <Basis-term Exp="0.688275" Coeff="-0.046550"/>
                <Basis-term Exp="0.158308" Coeff="-0.009617"/>
                <Basis-term Exp="0.094423" Coeff="0.244709"/>
                <Basis-term Exp="0.036269" Coeff="0.617743"/>
                <Basis-term Exp="0.014748" Coeff="0.251068"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.191176" Coeff="0.040009"/>
                <Basis-term Exp="0.688275" Coeff="-0.174299"/>
                <Basis-term Exp="0.158308" Coeff="0.297309"/>
                <Basis-term Exp="0.094423" Coeff="1.054921"/>
                <Basis-term Exp="0.036269" Coeff="-0.693321"/>
                <Basis-term Exp="0.014748" Coeff="-0.360859"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.191176" Coeff="0.049373"/>
                <Basis-term Exp="0.688275" Coeff="-0.316164"/>
                <Basis-term Exp="0.158308" Coeff="3.096768"/>
                <Basis-term Exp="0.094423" Coeff="-3.109690"/>
                <Basis-term Exp="0.036269" Coeff="0.145766"/>
                <Basis-term Exp="0.014748" Coeff="0.651657"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.191176" Coeff="-0.193080"/>
                <Basis-term Exp="0.688275" Coeff="0.192461"/>
                <Basis-term Exp="0.158308" Coeff="2.517231"/>
                <Basis-term Exp="0.094423" Coeff="-4.190992"/>
                <Basis-term Exp="0.036269" Coeff="3.392170"/>
                <Basis-term Exp="0.014748" Coeff="-1.862838"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.153800" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.086500" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.048700" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.191200" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.103600" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="0.172200" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Mg">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Magnesium</Name>
        <Atomic_number>12</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.48537898</Exp>
            </Local_component>
            <Local_component>
                <Coeff>8.97075796</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>2.24268949</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-7.72153408</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.59710474</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>15.07848048</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.57188656</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>12.37888383</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.42757357</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s2</Valence-Configuration>
            <pp_energy>-0.78473668</pp_energy>
            <ae_energy>-0.78492232</ae_energy>
            <diff>0.00018564</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3p2</Valence-Configuration>
            <pp_energy>-0.54033947</pp_energy>
            <ae_energy>-0.54006283</ae_energy>
            <diff>-0.00027664</diff>
            <pp_excitation_energy_eV>6.6508</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6634</ae_excitation_energy_eV>
            <diff_eV>-0.0126</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3d2</Valence-Configuration>
            <pp_energy>-0.29724496</pp_energy>
            <ae_energy>-0.29721093</ae_energy>
            <diff>-0.00003403</diff>
            <pp_excitation_energy_eV>13.2662</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.2721</ae_excitation_energy_eV>
            <diff_eV>-0.0060</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 4s2</Valence-Configuration>
            <pp_energy>-0.33464138</pp_energy>
            <ae_energy>-0.33432613</ae_energy>
            <diff>-0.00031525</diff>
            <pp_excitation_energy_eV>12.2485</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.2621</ae_excitation_energy_eV>
            <diff_eV>-0.0136</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 4p2</Valence-Configuration>
            <pp_energy>-0.26266545</pp_energy>
            <ae_energy>-0.26329690</ae_energy>
            <diff>0.00063145</diff>
            <pp_excitation_energy_eV>14.2072</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.1950</ae_excitation_energy_eV>
            <diff_eV>0.0121</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(+) 3s1</Valence-Configuration>
            <pp_energy>-0.54165686</pp_energy>
            <ae_energy>-0.54176142</ae_energy>
            <diff>0.00010456</diff>
            <pp_excitation_energy_eV>6.6150</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6172</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(+) 3p1</Valence-Configuration>
            <pp_energy>-0.38350769</pp_energy>
            <ae_energy>-0.38388900</ae_energy>
            <diff>0.00038131</diff>
            <pp_excitation_energy_eV>10.9187</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.9134</ae_excitation_energy_eV>
            <diff_eV>0.0053</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(+) 4s1</Valence-Configuration>
            <pp_energy>-0.23197614</pp_energy>
            <ae_energy>-0.23173662</ae_energy>
            <diff>-0.00023952</diff>
            <pp_excitation_energy_eV>15.0423</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.0539</ae_excitation_energy_eV>
            <diff_eV>-0.0116</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_3p1</Valence-Configuration>
            <pp_energy>-0.69210164</pp_energy>
            <ae_energy>-0.69150132</ae_energy>
            <diff>-0.00060032</diff>
            <pp_excitation_energy_eV>2.5209</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.5423</ae_excitation_energy_eV>
            <diff_eV>-0.0214</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_3d1</Valence-Configuration>
            <pp_energy>-0.59898754</pp_energy>
            <ae_energy>-0.59908719</ae_energy>
            <diff>0.00009965</diff>
            <pp_excitation_energy_eV>5.0548</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.0571</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_4f1</Valence-Configuration>
            <pp_energy>-0.57292336</pp_energy>
            <ae_energy>-0.57302848</ae_energy>
            <diff>0.00010512</diff>
            <pp_excitation_energy_eV>5.7641</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.7663</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_4p1</Valence-Configuration>
            <pp_energy>-0.60013322</pp_energy>
            <ae_energy>-0.60015812</ae_energy>
            <diff>0.00002490</diff>
            <pp_excitation_energy_eV>5.0236</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.0280</ae_excitation_energy_eV>
            <diff_eV>-0.0044</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mg(0) 3s1_4d1</Valence-Configuration>
            <pp_energy>-0.57383651</pp_energy>
            <ae_energy>-0.57393849</ae_energy>
            <diff>0.00010198</diff>
            <pp_excitation_energy_eV>5.7392</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.7415</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.78443120</HF-Energy>
            <CCSD_T_Energy>-0.81826500</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.044288"/>
                <Basis-term Exp="0.730245" Coeff="-0.302453"/>
                <Basis-term Exp="0.310223" Coeff="0.115083"/>
                <Basis-term Exp="0.092031" Coeff="0.665354"/>
                <Basis-term Exp="0.043335" Coeff="0.341308"/>
                <Basis-term Exp="0.019667" Coeff="0.055695"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.125665"/>
                <Basis-term Exp="0.730245" Coeff="-0.856674"/>
                <Basis-term Exp="0.310223" Coeff="1.205157"/>
                <Basis-term Exp="0.092031" Coeff="1.223081"/>
                <Basis-term Exp="0.043335" Coeff="-1.734563"/>
                <Basis-term Exp="0.019667" Coeff="0.022266"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.152482" Coeff="-0.033073"/>
                <Basis-term Exp="0.480621" Coeff="-0.143375"/>
                <Basis-term Exp="0.284194" Coeff="0.316043"/>
                <Basis-term Exp="0.114904" Coeff="0.557585"/>
                <Basis-term Exp="0.060492" Coeff="0.303614"/>
                <Basis-term Exp="0.018183" Coeff="0.021914"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.039990" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.78451338</HF-Energy>
            <CCSD_T_Energy>-0.81918625</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.044288"/>
                <Basis-term Exp="0.730245" Coeff="-0.302453"/>
                <Basis-term Exp="0.310223" Coeff="0.115083"/>
                <Basis-term Exp="0.092031" Coeff="0.665354"/>
                <Basis-term Exp="0.043335" Coeff="0.341308"/>
                <Basis-term Exp="0.019667" Coeff="0.055695"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.125665"/>
                <Basis-term Exp="0.730245" Coeff="-0.856674"/>
                <Basis-term Exp="0.310223" Coeff="1.205157"/>
                <Basis-term Exp="0.092031" Coeff="1.223081"/>
                <Basis-term Exp="0.043335" Coeff="-1.734563"/>
                <Basis-term Exp="0.019667" Coeff="0.022266"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.008241"/>
                <Basis-term Exp="0.730245" Coeff="-1.118360"/>
                <Basis-term Exp="0.310223" Coeff="3.295080"/>
                <Basis-term Exp="0.092031" Coeff="-4.237659"/>
                <Basis-term Exp="0.043335" Coeff="2.590640"/>
                <Basis-term Exp="0.019667" Coeff="-0.070145"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.152482" Coeff="-0.033073"/>
                <Basis-term Exp="0.480621" Coeff="-0.143375"/>
                <Basis-term Exp="0.284194" Coeff="0.316043"/>
                <Basis-term Exp="0.114904" Coeff="0.557585"/>
                <Basis-term Exp="0.060492" Coeff="0.303614"/>
                <Basis-term Exp="0.018183" Coeff="0.021914"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.152482" Coeff="-0.091813"/>
                <Basis-term Exp="0.480621" Coeff="-0.493346"/>
                <Basis-term Exp="0.284194" Coeff="1.772705"/>
                <Basis-term Exp="0.114904" Coeff="-0.358226"/>
                <Basis-term Exp="0.060492" Coeff="-0.751459"/>
                <Basis-term Exp="0.018183" Coeff="-0.035985"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.039990" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.187000" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-0.78451802</HF-Energy>
            <CCSD_T_Energy>-0.81922541</CCSD_T_Energy>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.044288"/>
                <Basis-term Exp="0.730245" Coeff="-0.302453"/>
                <Basis-term Exp="0.310223" Coeff="0.115083"/>
                <Basis-term Exp="0.092031" Coeff="0.665354"/>
                <Basis-term Exp="0.043335" Coeff="0.341308"/>
                <Basis-term Exp="0.019667" Coeff="0.055695"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.125665"/>
                <Basis-term Exp="0.730245" Coeff="-0.856674"/>
                <Basis-term Exp="0.310223" Coeff="1.205157"/>
                <Basis-term Exp="0.092031" Coeff="1.223081"/>
                <Basis-term Exp="0.043335" Coeff="-1.734563"/>
                <Basis-term Exp="0.019667" Coeff="0.022266"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="0.008241"/>
                <Basis-term Exp="0.730245" Coeff="-1.118360"/>
                <Basis-term Exp="0.310223" Coeff="3.295080"/>
                <Basis-term Exp="0.092031" Coeff="-4.237659"/>
                <Basis-term Exp="0.043335" Coeff="2.590640"/>
                <Basis-term Exp="0.019667" Coeff="-0.070145"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="s">
                <Basis-term Exp="1.478260" Coeff="-2.118227"/>
                <Basis-term Exp="0.730245" Coeff="5.088602"/>
                <Basis-term Exp="0.310223" Coeff="-3.579907"/>
                <Basis-term Exp="0.092031" Coeff="0.840281"/>
                <Basis-term Exp="0.043335" Coeff="1.054358"/>
                <Basis-term Exp="0.019667" Coeff="-1.140703"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.152482" Coeff="-0.033073"/>
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                <Basis-term Exp="0.284194" Coeff="0.316043"/>
                <Basis-term Exp="0.114904" Coeff="0.557585"/>
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            </Contraction>
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                <Basis-term Exp="0.018183" Coeff="-0.035985"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="p">
                <Basis-term Exp="1.152482" Coeff="-0.550495"/>
                <Basis-term Exp="0.480621" Coeff="1.999008"/>
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                <Basis-term Exp="0.114904" Coeff="-2.364542"/>
                <Basis-term Exp="0.060492" Coeff="1.907259"/>
                <Basis-term Exp="0.018183" Coeff="-0.036759"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.039990" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.136700" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.063600" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.139700" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Al">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Aluminum</Name>
        <Atomic_number>13</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.07301275</Exp>
            </Local_component>
            <Local_component>
                <Coeff>9.21903825</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.97055633</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-9.65888637</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.64134660</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>17.16680112</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.87284747</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>14.22120694</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.79397208</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_3p1</Valence-Configuration>
            <pp_energy>-1.87877345</pp_energy>
            <ae_energy>-1.87882689</ae_energy>
            <diff>0.00005344</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_4d1</Valence-Configuration>
            <pp_energy>-1.70950121</pp_energy>
            <ae_energy>-1.70964783</ae_energy>
            <diff>0.00014662</diff>
            <pp_excitation_energy_eV>4.6064</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.6039</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(-) 3s2_3p2</Valence-Configuration>
            <pp_energy>-1.86943701</pp_energy>
            <ae_energy>-1.86918711</ae_energy>
            <diff>-0.00024990</diff>
            <pp_excitation_energy_eV>0.2541</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2623</ae_excitation_energy_eV>
            <diff_eV>-0.0083</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_3d1</Valence-Configuration>
            <pp_energy>-1.73487436</pp_energy>
            <ae_energy>-1.73503450</ae_energy>
            <diff>0.00016014</diff>
            <pp_excitation_energy_eV>3.9159</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.9130</ae_excitation_energy_eV>
            <diff_eV>0.0029</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_4s1</Valence-Configuration>
            <pp_energy>-1.77430923</pp_energy>
            <ae_energy>-1.77420380</ae_energy>
            <diff>-0.00010543</diff>
            <pp_excitation_energy_eV>2.8428</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.8471</ae_excitation_energy_eV>
            <diff_eV>-0.0043</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s1_3p2</Valence-Configuration>
            <pp_energy>-1.70898693</pp_energy>
            <ae_energy>-1.70897031</ae_energy>
            <diff>-0.00001662</diff>
            <pp_excitation_energy_eV>4.6204</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.6223</ae_excitation_energy_eV>
            <diff_eV>-0.0019</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3s2</Valence-Configuration>
            <pp_energy>-1.67696892</pp_energy>
            <ae_energy>-1.67709807</ae_energy>
            <diff>0.00012915</diff>
            <pp_excitation_energy_eV>5.4917</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.4897</ae_excitation_energy_eV>
            <diff_eV>0.0021</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3s1_3d1</Valence-Configuration>
            <pp_energy>-1.27230884</pp_energy>
            <ae_energy>-1.27163861</ae_energy>
            <diff>-0.00067023</diff>
            <pp_excitation_energy_eV>16.5038</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.5235</ae_excitation_energy_eV>
            <diff_eV>-0.0197</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3s1_3p1</Valence-Configuration>
            <pp_energy>-1.50618869</pp_energy>
            <ae_energy>-1.50636681</ae_energy>
            <diff>0.00017812</diff>
            <pp_excitation_energy_eV>10.1392</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.1358</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(++) 3d1</Valence-Configuration>
            <pp_energy>-0.51201829</pp_energy>
            <ae_energy>-0.51205612</ae_energy>
            <diff>0.00003783</diff>
            <pp_excitation_energy_eV>37.1936</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>37.1941</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(+) 3d2</Valence-Configuration>
            <pp_energy>-0.78132125</pp_energy>
            <ae_energy>-0.78146074</ae_energy>
            <diff>0.00013949</diff>
            <pp_excitation_energy_eV>29.8651</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>29.8627</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Al(0) 3s2_5d1</Valence-Configuration>
            <pp_energy>-1.69768525</pp_energy>
            <ae_energy>-1.69782420</ae_energy>
            <diff>0.00013895</diff>
            <pp_excitation_energy_eV>4.9280</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>4.9256</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-1.878786</HF-Energy>
            <CCSD_T_Energy>-1.929382</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.045518" Coeff="0.206193"/>
                <Basis-term Exp="0.100308" Coeff="0.559887"/>
                <Basis-term Exp="0.221051" Coeff="0.407852"/>
                <Basis-term Exp="0.487132" Coeff="-0.041098"/>
                <Basis-term Exp="1.073500" Coeff="-0.238652"/>
                <Basis-term Exp="2.365686" Coeff="0.038132"/>
                <Basis-term Exp="5.213294" Coeff="-0.003935"/>
                <Basis-term Exp="11.488606" Coeff="0.000470"/>
                <Basis-term Exp="25.317597" Coeff="-0.000014"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.044024" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.014848" Coeff="0.009932"/>
                <Basis-term Exp="0.030967" Coeff="0.160212"/>
                <Basis-term Exp="0.064586" Coeff="0.389171"/>
                <Basis-term Exp="0.134700" Coeff="0.373235"/>
                <Basis-term Exp="0.280932" Coeff="0.195800"/>
                <Basis-term Exp="0.585913" Coeff="0.022947"/>
                <Basis-term Exp="1.221985" Coeff="-0.053293"/>
                <Basis-term Exp="2.548578" Coeff="0.004846"/>
                <Basis-term Exp="5.315330" Coeff="-0.000726"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.206631" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="0.193079" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-1.878829</HF-Energy>
            <CCSD_T_Energy>-1.936503</CCSD_T_Energy>
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                <Basis-term Exp="0.487132" Coeff="-0.041098"/>
                <Basis-term Exp="1.073500" Coeff="-0.238652"/>
                <Basis-term Exp="2.365686" Coeff="0.038132"/>
                <Basis-term Exp="5.213294" Coeff="-0.003935"/>
                <Basis-term Exp="11.488606" Coeff="0.000470"/>
                <Basis-term Exp="25.317597" Coeff="-0.000014"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.064303" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.371009" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="0.014848" Coeff="0.009932"/>
                <Basis-term Exp="0.030967" Coeff="0.160212"/>
                <Basis-term Exp="0.064586" Coeff="0.389171"/>
                <Basis-term Exp="0.134700" Coeff="0.373235"/>
                <Basis-term Exp="0.280932" Coeff="0.195800"/>
                <Basis-term Exp="0.585913" Coeff="0.022947"/>
                <Basis-term Exp="1.221985" Coeff="-0.053293"/>
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                <Basis-term Exp="5.315330" Coeff="-0.000726"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.035607" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.090801" Coeff="1.000000"/>
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                <Basis-term Exp="0.115540" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.359082" Coeff="1.000000"/>
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                <Basis-term Exp="0.254838" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-1.878847</HF-Energy>
            <CCSD_T_Energy>-1.937937</CCSD_T_Energy>
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            </Contraction>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.150215" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.324193" Coeff="1.000000"/>
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                <Basis-term Exp="0.030967" Coeff="0.160212"/>
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                <Basis-term Exp="0.034866" Coeff="1.000000"/>
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                <Basis-term Exp="0.403929" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.084117" Coeff="1.000000"/>
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                <Basis-term Exp="0.409285" Coeff="1.000000"/>
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                <Basis-term Exp="0.352027" Coeff="1.000000"/>
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        <Basis-set name="v5z">
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                <Basis-term Exp="0.725343" Coeff="1.000000"/>
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    <Pseudopotential symbol="Si">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Silicon</Name>
        <Atomic_number>14</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
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        <Number_of_projectors>2</Number_of_projectors>
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                <Coeff>4.00000000</Coeff>
                <r_to_n>-1</r_to_n>
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            <Local_component>
                <Coeff>7.22884246</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>9.99633089</Exp>
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            <Local_component>
                <Coeff>-13.06725590</Coeff>
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                <Coeff>21.20531613</Coeff>
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            <Non-local_component>
                <Coeff>15.43693603</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.11659661</Exp>
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        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p2</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s1_3p3</Valence-Configuration>
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            <ae_excitation_energy_eV>6.9554</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Si(+) 3s2_3p1</Valence-Configuration>
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            <ae_energy>-3.39730951</ae_energy>
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            <ae_excitation_energy_eV>7.1055</ae_excitation_energy_eV>
            <diff_eV>0.0070</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s1_3p2</Valence-Configuration>
            <pp_energy>-3.14346843</pp_energy>
            <ae_energy>-3.14354490</ae_energy>
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            <ae_excitation_energy_eV>14.0112</ae_excitation_energy_eV>
            <diff_eV>0.0037</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p1_3d1</Valence-Configuration>
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            <ae_energy>-3.45637666</ae_energy>
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            <ae_excitation_energy_eV>5.4981</ae_excitation_energy_eV>
            <diff_eV>0.0074</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s2_3d1</Valence-Configuration>
            <pp_energy>-3.07203313</pp_energy>
            <ae_energy>-3.07201789</ae_energy>
            <diff>-0.00001524</diff>
            <pp_excitation_energy_eV>15.9589</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.9577</ae_excitation_energy_eV>
            <diff_eV>0.0012</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p1_4s1</Valence-Configuration>
            <pp_energy>-3.50558111</pp_energy>
            <ae_energy>-3.50531732</ae_energy>
            <diff>-0.00026379</diff>
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            <ae_excitation_energy_eV>4.1662</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s1_3p2_3d1</Valence-Configuration>
            <pp_energy>-3.20413970</pp_energy>
            <ae_energy>-3.20419028</ae_energy>
            <diff>0.00005058</diff>
            <pp_excitation_energy_eV>12.3638</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.3608</ae_excitation_energy_eV>
            <diff_eV>0.0030</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3d2</Valence-Configuration>
            <pp_energy>-3.14472239</pp_energy>
            <ae_energy>-3.14475670</ae_energy>
            <diff>0.00003431</diff>
            <pp_excitation_energy_eV>13.9808</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.9782</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(+) 3s2_4d1</Valence-Configuration>
            <pp_energy>-2.95863951</pp_energy>
            <ae_energy>-2.95848879</ae_energy>
            <diff>-0.00015072</diff>
            <pp_excitation_energy_eV>19.0447</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.0471</ae_excitation_energy_eV>
            <diff_eV>-0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(0) 3s2_3p1_4d1</Valence-Configuration>
            <pp_energy>-3.43029477</pp_energy>
            <ae_energy>-3.43049916</ae_energy>
            <diff>0.00020439</diff>
            <pp_excitation_energy_eV>6.2095</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.2023</ae_excitation_energy_eV>
            <diff_eV>0.0072</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(-) 3s2_3p3</Valence-Configuration>
            <pp_energy>-3.66547601</pp_energy>
            <ae_energy>-3.66519773</ae_energy>
            <diff>-0.00027828</diff>
            <pp_excitation_energy_eV>-0.1906</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.1846</ae_excitation_energy_eV>
            <diff_eV>-0.0059</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Si(++) 3s2</Valence-Configuration>
            <pp_energy>-2.82060736</pp_energy>
            <ae_energy>-2.82044740</ae_energy>
            <diff>-0.00015996</diff>
            <pp_excitation_energy_eV>22.8009</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.8037</ae_excitation_energy_eV>
            <diff_eV>-0.0027</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-3.678618</HF-Energy>
            <CCSD_T_Energy>-3.747344</CCSD_T_Energy>
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                <Basis-term Exp="0.130108" Coeff="0.532550"/>
                <Basis-term Exp="0.282668" Coeff="0.464290"/>
                <Basis-term Exp="0.614115" Coeff="-0.002322"/>
                <Basis-term Exp="1.334205" Coeff="-0.268234"/>
                <Basis-term Exp="2.898645" Coeff="0.031921"/>
                <Basis-term Exp="6.297493" Coeff="-0.000106"/>
                <Basis-term Exp="13.681707" Coeff="-0.000145"/>
                <Basis-term Exp="29.724387" Coeff="0.000067"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.059803" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="0.036525" Coeff="0.078761"/>
                <Basis-term Exp="0.076137" Coeff="0.308331"/>
                <Basis-term Exp="0.158712" Coeff="0.417773"/>
                <Basis-term Exp="0.330843" Coeff="0.281676"/>
                <Basis-term Exp="0.689658" Coeff="0.069876"/>
                <Basis-term Exp="1.437625" Coeff="-0.056306"/>
                <Basis-term Exp="2.996797" Coeff="0.000744"/>
                <Basis-term Exp="6.246966" Coeff="-0.000259"/>
                <Basis-term Exp="13.022097" Coeff="-0.000022"/>
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                <Basis-term Exp="0.081570" Coeff="1.000000"/>
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                <Basis-term Exp="0.283626" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
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                <Basis-term Exp="1.334205" Coeff="-0.268234"/>
                <Basis-term Exp="2.898645" Coeff="0.031921"/>
                <Basis-term Exp="6.297493" Coeff="-0.000106"/>
                <Basis-term Exp="13.681707" Coeff="-0.000145"/>
                <Basis-term Exp="29.724387" Coeff="0.000067"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.090113" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.507467" Coeff="1.000000"/>
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                <Basis-term Exp="0.689658" Coeff="0.069876"/>
                <Basis-term Exp="1.437625" Coeff="-0.056306"/>
                <Basis-term Exp="2.996797" Coeff="0.000744"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.146758" Coeff="1.000000"/>
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                <Basis-term Exp="0.170395" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.539756" Coeff="1.000000"/>
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                <Basis-term Exp="0.352999" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CCSD_T_Energy>-3.765849</CCSD_T_Energy>
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                <Basis-term Exp="2.898645" Coeff="0.031921"/>
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            <Contraction nterms="1" Angular_momentum="s">
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.435017" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="0.076137" Coeff="0.308331"/>
                <Basis-term Exp="0.158712" Coeff="0.417773"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.134681" Coeff="1.000000"/>
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    </Pseudopotential>
    <Pseudopotential symbol="P">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Phosphorus</Name>
        <Atomic_number>15</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>5</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
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                <Coeff>5.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.02622810</Exp>
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            <Local_component>
                <Coeff>10.13114051</Coeff>
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                <Exp>9.95970113</Exp>
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            <Local_component>
                <Coeff>-14.94375088</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.74841795</Exp>
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                <Coeff>23.62479480</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.60470698</Exp>
                <Proj>0</Proj>
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            <Non-local_component>
                <Coeff>18.18547203</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.54957900</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>P(+) 3s2_3p1_4d1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s1_3p4</Valence-Configuration>
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            <ae_energy>-5.42943843</ae_energy>
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            <ae_excitation_energy_eV>23.3526</ae_excitation_energy_eV>
            <diff_eV>-0.0014</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(++) 3s2_3p1</Valence-Configuration>
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            <ae_energy>-5.93660883</ae_energy>
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            <ae_excitation_energy_eV>9.5510</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(+) 3s2_3d2</Valence-Configuration>
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            <ae_energy>-5.28455523</ae_energy>
            <diff>-0.00003115</diff>
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            <ae_excitation_energy_eV>27.2954</ae_excitation_energy_eV>
            <diff_eV>-0.0034</diff_eV>
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        <Fit-data>
            <Valence-Configuration>P(-) 3s2_3p4</Valence-Configuration>
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            <ae_energy>-5.08734068</ae_energy>
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            <ae_excitation_energy_eV>32.6622</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(+) 3s1_3p3</Valence-Configuration>
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            <ae_energy>-6.31770726</ae_energy>
            <diff>0.00002961</diff>
            <pp_excitation_energy_eV>-0.8216</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-0.8199</ae_excitation_energy_eV>
            <diff_eV>-0.0017</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(+) 3s2_3p2</Valence-Configuration>
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            <ae_excitation_energy_eV>18.2670</ae_excitation_energy_eV>
            <diff_eV>-0.0008</diff_eV>
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        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_3d1</Valence-Configuration>
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            <ae_excitation_energy_eV>8.8329</ae_excitation_energy_eV>
            <diff_eV>0.0029</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_4s1</Valence-Configuration>
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            <ae_energy>-6.02236381</ae_energy>
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            <ae_excitation_energy_eV>7.2173</ae_excitation_energy_eV>
            <diff_eV>0.0035</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_5p1</Valence-Configuration>
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            <ae_energy>-6.08049654</ae_energy>
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            <ae_excitation_energy_eV>5.6353</ae_excitation_energy_eV>
            <diff_eV>-0.0175</diff_eV>
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        <Fit-data>
            <Valence-Configuration>P(0) 3s2_3p2_4d1</Valence-Configuration>
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            <ae_energy>-6.00288642</ae_energy>
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            <ae_excitation_energy_eV>7.7473</ae_excitation_energy_eV>
            <diff_eV>-0.0068</diff_eV>
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-6.359075</HF-Energy>
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                <Basis-term Exp="3.452917" Coeff="0.024766"/>
                <Basis-term Exp="7.432561" Coeff="0.001798"/>
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                <Basis-term Exp="0.425256" Coeff="0.304724"/>
                <Basis-term Exp="0.866651" Coeff="0.091727"/>
                <Basis-term Exp="1.766191" Coeff="-0.057060"/>
                <Basis-term Exp="3.599410" Coeff="-0.005103"/>
                <Basis-term Exp="7.335418" Coeff="0.000328"/>
                <Basis-term Exp="14.949217" Coeff="-0.000046"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.076568" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.200301" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.234543" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.753299" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.468762" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-6.359075</HF-Energy>
            <CCSD_T_Energy>-6.474649</CCSD_T_Energy>
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                <Basis-term Exp="0.074718" Coeff="0.140225"/>
                <Basis-term Exp="0.160834" Coeff="0.506746"/>
                <Basis-term Exp="0.346202" Coeff="0.499893"/>
                <Basis-term Exp="0.745215" Coeff="0.037301"/>
                <Basis-term Exp="1.604109" Coeff="-0.284591"/>
                <Basis-term Exp="3.452917" Coeff="0.024766"/>
                <Basis-term Exp="7.432561" Coeff="0.001798"/>
                <Basis-term Exp="15.998924" Coeff="-0.000314"/>
                <Basis-term Exp="34.438408" Coeff="0.000088"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.098851" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.255593" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.546057" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.050242" Coeff="0.072095"/>
                <Basis-term Exp="0.102391" Coeff="0.278735"/>
                <Basis-term Exp="0.208669" Coeff="0.411034"/>
                <Basis-term Exp="0.425256" Coeff="0.304724"/>
                <Basis-term Exp="0.866651" Coeff="0.091727"/>
                <Basis-term Exp="1.766191" Coeff="-0.057060"/>
                <Basis-term Exp="3.599410" Coeff="-0.005103"/>
                <Basis-term Exp="7.335418" Coeff="0.000328"/>
                <Basis-term Exp="14.949217" Coeff="-0.000046"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.074522" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.764539" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.182211" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
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            <Contraction nterms="1" Angular_momentum="d">
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.719161" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-6.359075</HF-Energy>
            <CCSD_T_Energy>-6.476249</CCSD_T_Energy>
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                <Basis-term Exp="3.452917" Coeff="0.024766"/>
                <Basis-term Exp="7.432561" Coeff="0.001798"/>
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                <Basis-term Exp="34.438408" Coeff="0.000088"/>
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                <Basis-term Exp="0.082092" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="1.027573" Coeff="1.000000"/>
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                <Basis-term Exp="0.074159" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
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            <Contraction nterms="1" Angular_momentum="p">
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                <Basis-term Exp="0.831913" Coeff="1.000000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="S">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Sulfur</Name>
        <Atomic_number>16</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>6</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>6.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.42178462</Exp>
            </Local_component>
            <Local_component>
                <Coeff>14.53070769</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>6.74148698</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-17.52965289</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.06094751</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>25.99260928</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.94272173</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>18.93356489</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.84566981</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p4</Valence-Configuration>
            <pp_energy>-9.92796343</pp_energy>
            <ae_energy>-9.92795873</ae_energy>
            <diff>-0.00000469</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(+) 3s2_3p3</Valence-Configuration>
            <pp_energy>-9.53544250</pp_energy>
            <ae_energy>-9.53546495</ae_energy>
            <diff>0.00002245</diff>
            <pp_excitation_energy_eV>10.6817</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.6810</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_5p1</Valence-Configuration>
            <pp_energy>-9.57729509</pp_energy>
            <ae_energy>-9.57714649</ae_energy>
            <diff>-0.00014860</diff>
            <pp_excitation_energy_eV>9.5428</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.5467</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_3d1</Valence-Configuration>
            <pp_energy>-9.59468104</pp_energy>
            <ae_energy>-9.59470324</ae_energy>
            <diff>0.00002220</diff>
            <pp_excitation_energy_eV>9.0696</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.0689</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(+) 3s2_3p2_3d1</Valence-Configuration>
            <pp_energy>-9.03799349</pp_energy>
            <ae_energy>-9.03797971</ae_energy>
            <diff>-0.00001378</diff>
            <pp_excitation_energy_eV>24.2188</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>24.2191</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_5s1</Valence-Configuration>
            <pp_energy>-9.59070331</pp_energy>
            <ae_energy>-9.59045431</ae_energy>
            <diff>-0.00024900</diff>
            <pp_excitation_energy_eV>9.1779</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.1845</ae_excitation_energy_eV>
            <diff_eV>-0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p2_3d2</Valence-Configuration>
            <pp_energy>-9.10842729</pp_energy>
            <ae_energy>-9.10840915</ae_energy>
            <diff>-0.00001814</diff>
            <pp_excitation_energy_eV>22.3021</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.3025</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(+) 3s2_3p2_4d1</Valence-Configuration>
            <pp_energy>-8.90239917</pp_energy>
            <ae_energy>-8.90248879</ae_energy>
            <diff>0.00008962</diff>
            <pp_excitation_energy_eV>27.9088</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.9062</ae_excitation_energy_eV>
            <diff_eV>0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(0) 3s2_3p3_4d1</Valence-Configuration>
            <pp_energy>-9.56887100</pp_energy>
            <ae_energy>-9.56889179</ae_energy>
            <diff>0.00002079</diff>
            <pp_excitation_energy_eV>9.7720</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.7713</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(-) 3s2_3p5</Valence-Configuration>
            <pp_energy>-9.98718080</pp_energy>
            <ae_energy>-9.98736076</ae_energy>
            <diff>0.00017996</diff>
            <pp_excitation_energy_eV>-1.6115</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-1.6165</ae_excitation_energy_eV>
            <diff_eV>0.0050</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>S(++) 3s2_3p2</Valence-Configuration>
            <pp_energy>-8.75151017</pp_energy>
            <ae_energy>-8.75163102</ae_energy>
            <diff>0.00012085</diff>
            <pp_excitation_energy_eV>32.0149</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>32.0115</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-9.955307</HF-Energy>
            <CCSD_T_Energy>-10.063831</CCSD_T_Energy>
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                <Basis-term Exp="1.949388" Coeff="-0.298908"/>
                <Basis-term Exp="4.147674" Coeff="0.019827"/>
                <Basis-term Exp="8.824926" Coeff="0.007266"/>
                <Basis-term Exp="18.776623" Coeff="-0.001602"/>
                <Basis-term Exp="39.950656" Coeff="0.000271"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.098454" Coeff="1.000000"/>
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                <Basis-term Exp="0.057087" Coeff="0.081938"/>
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                <Basis-term Exp="16.477979" Coeff="-0.000222"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.128926" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.514135" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-9.957145</HF-Energy>
            <CCSD_T_Energy>-10.114756</CCSD_T_Energy>
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                <Basis-term Exp="0.095120" Coeff="0.140074"/>
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                <Basis-term Exp="18.776623" Coeff="-0.001602"/>
                <Basis-term Exp="39.950656" Coeff="0.000271"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.146642" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.792025" Coeff="1.000000"/>
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                <Basis-term Exp="16.477979" Coeff="-0.000222"/>
            </Contraction>
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                <Basis-term Exp="0.088694" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.247967" Coeff="1.000000"/>
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                <Basis-term Exp="0.292889" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
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        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-9.957360</HF-Energy>
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            </Contraction>
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        <Basis-set name="v5z">
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                <Basis-term Exp="39.950656" Coeff="0.000271"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.113918" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.282790" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.626702" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="1.338226" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.057087" Coeff="0.081938"/>
                <Basis-term Exp="0.115901" Coeff="0.251826"/>
                <Basis-term Exp="0.235305" Coeff="0.376344"/>
                <Basis-term Exp="0.477723" Coeff="0.320902"/>
                <Basis-term Exp="0.969889" Coeff="0.143779"/>
                <Basis-term Exp="1.969099" Coeff="-0.045543"/>
                <Basis-term Exp="3.997726" Coeff="-0.017191"/>
                <Basis-term Exp="8.116307" Coeff="0.002580"/>
                <Basis-term Exp="16.477979" Coeff="-0.000222"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.079101" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.210632" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.522537" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.924454" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.186546" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.462328" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.955579" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="2.334308" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.274343" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.661568" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.389533" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="0.486698" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="1.166495" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="0.839494" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Cl">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Chlorine</Name>
        <Atomic_number>17</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>7</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>7.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.41079533</Exp>
            </Local_component>
            <Local_component>
                <Coeff>16.87556731</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.29139158</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-18.80917558</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.91105513</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>28.59107316</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.34528827</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>19.37583724</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.12408551</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p5</Valence-Configuration>
            <pp_energy>-14.74012100</pp_energy>
            <ae_energy>-14.74012883</ae_energy>
            <diff>0.00000783</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(+) 3s2_3p4</Valence-Configuration>
            <pp_energy>-14.27499230</pp_energy>
            <ae_energy>-14.27509003</ae_energy>
            <diff>0.00009773</diff>
            <pp_excitation_energy_eV>12.6576</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.6551</ae_excitation_energy_eV>
            <diff_eV>0.0024</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(++) 3s2_3p3</Valence-Configuration>
            <pp_energy>-13.38182771</pp_energy>
            <ae_energy>-13.38175425</ae_energy>
            <diff>-0.00007346</diff>
            <pp_excitation_energy_eV>36.9634</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.9656</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_5s1</Valence-Configuration>
            <pp_energy>-14.33255028</pp_energy>
            <ae_energy>-14.33231616</ae_energy>
            <diff>-0.00023412</diff>
            <pp_excitation_energy_eV>11.0913</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.0978</ae_excitation_energy_eV>
            <diff_eV>-0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_3d1</Valence-Configuration>
            <pp_energy>-14.33393556</pp_energy>
            <ae_energy>-14.33399321</ae_energy>
            <diff>0.00005765</diff>
            <pp_excitation_energy_eV>11.0536</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.0522</ae_excitation_energy_eV>
            <diff_eV>0.0014</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_4d1</Valence-Configuration>
            <pp_energy>-14.30830075</pp_energy>
            <ae_energy>-14.30837293</ae_energy>
            <diff>0.00007218</diff>
            <pp_excitation_energy_eV>11.7512</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.7494</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(+) 3s2_3p3_3d1</Valence-Configuration>
            <pp_energy>-13.68329204</pp_energy>
            <ae_energy>-13.68324242</ae_energy>
            <diff>-0.00004962</diff>
            <pp_excitation_energy_eV>28.7596</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>28.7612</ae_excitation_energy_eV>
            <diff_eV>-0.0016</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(-) 3s2_3p6</Valence-Configuration>
            <pp_energy>-14.83436373</pp_energy>
            <ae_energy>-14.83437575</ae_energy>
            <diff>0.00001202</diff>
            <pp_excitation_energy_eV>-2.5646</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>-2.5648</ae_excitation_energy_eV>
            <diff_eV>0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_5p1</Valence-Configuration>
            <pp_energy>-14.31822943</pp_energy>
            <ae_energy>-14.31827216</ae_energy>
            <diff>0.00004273</diff>
            <pp_excitation_energy_eV>11.4810</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>11.4800</ae_excitation_energy_eV>
            <diff_eV>0.0009</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(+) 3s2_3p3_4d1</Valence-Configuration>
            <pp_energy>-13.53780760</pp_energy>
            <ae_energy>-13.53790625</ae_energy>
            <diff>0.00009865</diff>
            <pp_excitation_energy_eV>32.7187</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>32.7162</ae_excitation_energy_eV>
            <diff_eV>0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cl(0) 3s2_3p4_4p1</Valence-Configuration>
            <pp_energy>-14.36382080</pp_energy>
            <ae_energy>-14.36376048</ae_energy>
            <diff>-0.00006032</diff>
            <pp_excitation_energy_eV>10.2403</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.2421</ae_excitation_energy_eV>
            <diff_eV>-0.0019</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-14.740423</HF-Energy>
            <CCSD_T_Energy>-14.874246</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.119944" Coeff="0.148917"/>
                <Basis-term Exp="0.257348" Coeff="0.503616"/>
                <Basis-term Exp="0.552157" Coeff="0.523995"/>
                <Basis-term Exp="1.184691" Coeff="0.013612"/>
                <Basis-term Exp="2.541836" Coeff="-0.328846"/>
                <Basis-term Exp="5.453681" Coeff="0.056309"/>
                <Basis-term Exp="11.701243" Coeff="-0.001301"/>
                <Basis-term Exp="25.105812" Coeff="-0.000294"/>
                <Basis-term Exp="53.866226" Coeff="0.000076"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.120667" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.074374" Coeff="0.084925"/>
                <Basis-term Exp="0.155084" Coeff="0.270658"/>
                <Basis-term Exp="0.323378" Coeff="0.396022"/>
                <Basis-term Exp="0.674303" Coeff="0.324325"/>
                <Basis-term Exp="1.406043" Coeff="0.100661"/>
                <Basis-term Exp="2.931855" Coeff="-0.069802"/>
                <Basis-term Exp="6.113450" Coeff="-0.000951"/>
                <Basis-term Exp="12.747651" Coeff="0.001501"/>
                <Basis-term Exp="26.581165" Coeff="-0.000249"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.168333" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.651071" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-14.741759</HF-Energy>
            <CCSD_T_Energy>-14.945231</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.119944" Coeff="0.148917"/>
                <Basis-term Exp="0.257348" Coeff="0.503616"/>
                <Basis-term Exp="0.552157" Coeff="0.523995"/>
                <Basis-term Exp="1.184691" Coeff="0.013612"/>
                <Basis-term Exp="2.541836" Coeff="-0.328846"/>
                <Basis-term Exp="5.453681" Coeff="0.056309"/>
                <Basis-term Exp="11.701243" Coeff="-0.001301"/>
                <Basis-term Exp="25.105812" Coeff="-0.000294"/>
                <Basis-term Exp="53.866226" Coeff="0.000076"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.185613" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.991560" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.074374" Coeff="0.084925"/>
                <Basis-term Exp="0.155084" Coeff="0.270658"/>
                <Basis-term Exp="0.323378" Coeff="0.396022"/>
                <Basis-term Exp="0.674303" Coeff="0.324325"/>
                <Basis-term Exp="1.406043" Coeff="0.100661"/>
                <Basis-term Exp="2.931855" Coeff="-0.069802"/>
                <Basis-term Exp="6.113450" Coeff="-0.000951"/>
                <Basis-term Exp="12.747651" Coeff="0.001501"/>
                <Basis-term Exp="26.581165" Coeff="-0.000249"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.112268" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.309583" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.352357" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="1.128796" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.731999" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vqz">
            <HF-Energy>-14.741946</HF-Energy>
            <CCSD_T_Energy>-14.966388</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.119944" Coeff="0.148917"/>
                <Basis-term Exp="0.257348" Coeff="0.503616"/>
                <Basis-term Exp="0.552157" Coeff="0.523995"/>
                <Basis-term Exp="1.184691" Coeff="0.013612"/>
                <Basis-term Exp="2.541836" Coeff="-0.328846"/>
                <Basis-term Exp="5.453681" Coeff="0.056309"/>
                <Basis-term Exp="11.701243" Coeff="-0.001301"/>
                <Basis-term Exp="25.105812" Coeff="-0.000294"/>
                <Basis-term Exp="53.866226" Coeff="0.000076"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.161594" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.440111" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.848928" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.074374" Coeff="0.084925"/>
                <Basis-term Exp="0.155084" Coeff="0.270658"/>
                <Basis-term Exp="0.323378" Coeff="0.396022"/>
                <Basis-term Exp="0.674303" Coeff="0.324325"/>
                <Basis-term Exp="1.406043" Coeff="0.100661"/>
                <Basis-term Exp="2.931855" Coeff="-0.069802"/>
                <Basis-term Exp="6.113450" Coeff="-0.000951"/>
                <Basis-term Exp="12.747651" Coeff="0.001501"/>
                <Basis-term Exp="26.581165" Coeff="-0.000249"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.111309" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="1.286881" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.289403" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.253063" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.642589" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="1.654717" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.448175" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.189807" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="0.848307" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <HF-Energy>-14.741980</HF-Energy>
            <CCSD_T_Energy>-14.972355</CCSD_T_Energy>
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                <Basis-term Exp="2.541836" Coeff="-0.328846"/>
                <Basis-term Exp="5.453681" Coeff="0.056309"/>
                <Basis-term Exp="11.701243" Coeff="-0.001301"/>
                <Basis-term Exp="25.105812" Coeff="-0.000294"/>
                <Basis-term Exp="53.866226" Coeff="0.000076"/>
            </Contraction>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.639110" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.801438" Coeff="1.000000"/>
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                <Basis-term Exp="1.671380" Coeff="1.000000"/>
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                <Basis-term Exp="1.406043" Coeff="0.100661"/>
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                <Basis-term Exp="0.275582" Coeff="1.000000"/>
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                <Basis-term Exp="0.667436" Coeff="1.000000"/>
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                <Basis-term Exp="0.237419" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.729517" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.924049" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="1.522182" Coeff="1.000000"/>
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                <Basis-term Exp="0.335123" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.789116" Coeff="1.000000"/>
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                <Basis-term Exp="1.402971" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="1.099609" Coeff="1.000000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ar">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Argon</Name>
        <Atomic_number>18</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>8</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>8.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.09403094</Exp>
            </Local_component>
            <Local_component>
                <Coeff>24.75224749</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>6.53700323</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-20.38446872</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.35769859</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>30.67006675</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.68203169</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>20.84338017</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.45735664</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p6</Valence-Configuration>
            <pp_energy>-20.88416184</pp_energy>
            <ae_energy>-20.88413356</ae_energy>
            <diff>-0.00002828</diff>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-20.34169555</pp_energy>
            <ae_energy>-20.34179965</ae_energy>
            <diff>0.00010410</diff>
            <pp_excitation_energy_eV>14.7622</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>14.7586</ae_excitation_energy_eV>
            <diff_eV>0.0036</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_4f1</Valence-Configuration>
            <pp_energy>-20.37294923</pp_energy>
            <ae_energy>-20.37305373</ae_energy>
            <diff>0.00010450</diff>
            <pp_excitation_energy_eV>13.9117</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.9081</ae_excitation_energy_eV>
            <diff_eV>0.0036</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_4p1</Valence-Configuration>
            <pp_energy>-20.43408513</pp_energy>
            <ae_energy>-20.43416274</ae_energy>
            <diff>0.00007761</diff>
            <pp_excitation_energy_eV>12.2480</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>12.2451</ae_excitation_energy_eV>
            <diff_eV>0.0029</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_3d1</Valence-Configuration>
            <pp_energy>-20.40031249</pp_energy>
            <ae_energy>-20.40029669</ae_energy>
            <diff>-0.00001580</diff>
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            <ae_excitation_energy_eV>13.1667</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(++) 3s2_3p4</Valence-Configuration>
            <pp_energy>-19.33460043</pp_energy>
            <ae_energy>-19.33459726</ae_energy>
            <diff>-0.00000317</diff>
            <pp_excitation_energy_eV>42.1684</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>42.1677</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_5s1</Valence-Configuration>
            <pp_energy>-20.40137332</pp_energy>
            <ae_energy>-20.40104676</ae_energy>
            <diff>-0.00032656</diff>
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            <ae_excitation_energy_eV>13.1463</ae_excitation_energy_eV>
            <diff_eV>-0.0081</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_5p1</Valence-Configuration>
            <pp_energy>-20.38616942</pp_energy>
            <ae_energy>-20.38626287</ae_energy>
            <diff>0.00009345</diff>
            <pp_excitation_energy_eV>13.5519</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.5486</ae_excitation_energy_eV>
            <diff_eV>0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ar(0) 3s2_3p5_4d1</Valence-Configuration>
            <pp_energy>-20.37484811</pp_energy>
            <ae_energy>-20.37487134</ae_energy>
            <diff>0.00002323</diff>
            <pp_excitation_energy_eV>13.8600</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.8586</ae_excitation_energy_eV>
            <diff_eV>0.0014</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-20.884139</HF-Energy>
            <CCSD_T_Energy>-21.042077</CCSD_T_Energy>
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                <Basis-term Exp="0.312164" Coeff="0.494617"/>
                <Basis-term Exp="0.661339" Coeff="0.526705"/>
                <Basis-term Exp="1.401090" Coeff="0.021986"/>
                <Basis-term Exp="2.968301" Coeff="-0.338533"/>
                <Basis-term Exp="6.288539" Coeff="0.056023"/>
                <Basis-term Exp="13.322677" Coeff="-0.000115"/>
                <Basis-term Exp="28.224956" Coeff="-0.000595"/>
                <Basis-term Exp="59.796402" Coeff="0.000127"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.147526" Coeff="1.000000"/>
            </Contraction>
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                <Basis-term Exp="0.090580" Coeff="0.079101"/>
                <Basis-term Exp="0.188085" Coeff="0.260718"/>
                <Basis-term Exp="0.390548" Coeff="0.395065"/>
                <Basis-term Exp="0.810953" Coeff="0.334954"/>
                <Basis-term Exp="1.683902" Coeff="0.107462"/>
                <Basis-term Exp="3.496535" Coeff="-0.073657"/>
                <Basis-term Exp="7.260371" Coeff="-0.001407"/>
                <Basis-term Exp="15.075781" Coeff="0.001710"/>
                <Basis-term Exp="31.304069" Coeff="-0.000275"/>
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                <Basis-term Exp="0.211798" Coeff="1.000000"/>
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                <Basis-term Exp="0.810888" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
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            <CCSD_T_Energy>-21.131134</CCSD_T_Energy>
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                <Basis-term Exp="1.401090" Coeff="0.021986"/>
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                <Basis-term Exp="6.288539" Coeff="0.056023"/>
                <Basis-term Exp="13.322677" Coeff="-0.000115"/>
                <Basis-term Exp="28.224956" Coeff="-0.000595"/>
                <Basis-term Exp="59.796402" Coeff="0.000127"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.228740" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="1.191630" Coeff="1.000000"/>
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                <Basis-term Exp="0.188085" Coeff="0.260718"/>
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                <Basis-term Exp="0.810953" Coeff="0.334954"/>
                <Basis-term Exp="1.683902" Coeff="0.107462"/>
                <Basis-term Exp="3.496535" Coeff="-0.073657"/>
                <Basis-term Exp="7.260371" Coeff="-0.001407"/>
                <Basis-term Exp="15.075781" Coeff="0.001710"/>
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                <Basis-term Exp="0.138338" Coeff="1.000000"/>
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                <Basis-term Exp="0.380189" Coeff="1.000000"/>
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                <Basis-term Exp="0.425779" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="1.370859" Coeff="1.000000"/>
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                <Basis-term Exp="0.929931" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vqz">
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                <Basis-term Exp="1.401090" Coeff="0.021986"/>
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                <Basis-term Exp="6.288539" Coeff="0.056023"/>
                <Basis-term Exp="13.322677" Coeff="-0.000115"/>
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                <Basis-term Exp="0.540061" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Potassium</Name>
        <Atomic_number>19</Atomic_number>
        <Number_of_replaced_protons>18</Number_of_replaced_protons>
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        <Number_of_projectors>2</Number_of_projectors>
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                <Coeff>1.00000000</Coeff>
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            <Non-local_component>
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                <r_to_n>0</r_to_n>
                <Exp>0.75016011</Exp>
                <Proj>1</Proj>
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        <Fit-data>
            <Valence-Configuration>K(0) 4s1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>K(0) 3d1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>K(0) 5s1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>K(0) 4d1</Valence-Configuration>
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            <ae_excitation_energy_eV>3.1263</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>K(0) 6s1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>K(0) 6p1</Valence-Configuration>
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            <diff_eV>0.0017</diff_eV>
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        <Fit-data>
            <Valence-Configuration>K(0) 5d1</Valence-Configuration>
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            <ae_excitation_energy_eV>3.4757</ae_excitation_energy_eV>
            <diff_eV>-0.0242</diff_eV>
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        <Basis-set name="vtz">
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>2.4879</ae_excitation_energy_eV>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Ca(+) 4d1</Valence-Configuration>
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            <ae_excitation_energy_eV>11.8923</ae_excitation_energy_eV>
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                <Basis-term Exp="0.05684200" Coeff="0.149427"/>
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            <Contraction nterms="6" Angular_momentum="d">
                <Basis-term Exp="5.79144700" Coeff="-0.033400"/>
                <Basis-term Exp="2.64810000" Coeff="-0.332413"/>
                <Basis-term Exp="1.10407600" Coeff="-0.461114"/>
                <Basis-term Exp="0.43630100" Coeff="0.070362"/>
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                <Basis-term Exp="0.05684200" Coeff="0.360392"/>
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            <Contraction nterms="6" Angular_momentum="d">
                <Basis-term Exp="5.79144700" Coeff="0.018690"/>
                <Basis-term Exp="2.64810000" Coeff="-0.556953"/>
                <Basis-term Exp="1.10407600" Coeff="-0.168370"/>
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                <Basis-term Exp="0.05684200" Coeff="-0.615407"/>
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            <Contraction nterms="6" Angular_momentum="d">
                <Basis-term Exp="5.79144700" Coeff="-0.096115"/>
                <Basis-term Exp="2.64810000" Coeff="-1.070892"/>
                <Basis-term Exp="1.10407600" Coeff="1.337547"/>
                <Basis-term Exp="0.43630100" Coeff="-0.182631"/>
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                <Basis-term Exp="0.05684200" Coeff="0.631839"/>
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            <Contraction nterms="6" Angular_momentum="d">
                <Basis-term Exp="5.79144700" Coeff="0.488738"/>
                <Basis-term Exp="2.64810000" Coeff="0.266798"/>
                <Basis-term Exp="1.10407600" Coeff="-1.407903"/>
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                <Basis-term Exp="0.05684200" Coeff="0.610325"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.028" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.3507746756" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="2.7509698868" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.1519576311" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="3.2000000000" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="1.0860402584" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="2.7091295719" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="3.5000000000" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="2.1879000664" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="4.0000000000" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="i">
                <Basis-term Exp="3.0000000000" Coeff="1.00000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ti">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Titanium</Name>
        <Atomic_number>22</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>12</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>12.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.85755224</Exp>
            </Local_component>
            <Local_component>
                <Coeff>22.29062683</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.30638246</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-41.26280518</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.70879079</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>96.94231089</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>8.03040157</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>38.01641313</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.93291405</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ti(0) 4s2_3d2</Valence-Configuration>
            <pp_energy>-57.69985035</pp_energy>
            <ae_energy>-57.69969573</ae_energy>
            <diff>-0.00015462</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(-) 4s2_3d3</Valence-Configuration>
            <pp_energy>-57.63735325</pp_energy>
            <ae_energy>-57.63736194</ae_energy>
            <diff>0.00000869</diff>
            <pp_excitation_energy_eV>1.7007</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.6963</ae_excitation_energy_eV>
            <diff_eV>0.0044</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(4+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-54.52960985</pp_energy>
            <ae_energy>-54.52951170</ae_energy>
            <diff>-0.00009815</diff>
            <pp_excitation_energy_eV>86.2721</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>86.2705</ae_excitation_energy_eV>
            <diff_eV>0.0015</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(5+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-50.91591393</pp_energy>
            <ae_energy>-50.91598227</ae_energy>
            <diff>0.00006834</diff>
            <pp_excitation_energy_eV>184.6119</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>184.6059</ae_excitation_energy_eV>
            <diff_eV>0.0061</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(+) 4s1_3d2</Valence-Configuration>
            <pp_energy>-57.48534209</pp_energy>
            <ae_energy>-57.48521591</ae_energy>
            <diff>-0.00012618</diff>
            <pp_excitation_energy_eV>5.8374</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.8367</ae_excitation_energy_eV>
            <diff_eV>0.0008</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d2</Valence-Configuration>
            <pp_energy>-57.01822955</pp_energy>
            <ae_energy>-57.01787969</ae_energy>
            <diff>-0.00034986</diff>
            <pp_excitation_energy_eV>18.5490</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.5543</ae_excitation_energy_eV>
            <diff_eV>-0.0053</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(3+) 4s0_3d1</Valence-Configuration>
            <pp_energy>-56.08022344</pp_energy>
            <ae_energy>-56.08047019</ae_energy>
            <diff>0.00024675</diff>
            <pp_excitation_energy_eV>44.0751</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>44.0641</ae_excitation_energy_eV>
            <diff_eV>0.0109</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(0) 4s1_3d3</Valence-Configuration>
            <pp_energy>-57.63570118</pp_energy>
            <ae_energy>-57.63582217</ae_energy>
            <diff>0.00012099</diff>
            <pp_excitation_energy_eV>1.7457</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.7382</ae_excitation_energy_eV>
            <diff_eV>0.0075</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d1_4f1</Valence-Configuration>
            <pp_energy>-56.36287955</pp_energy>
            <ae_energy>-56.36326113</ae_energy>
            <diff>0.00038158</diff>
            <pp_excitation_energy_eV>36.3831</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>36.3685</ae_excitation_energy_eV>
            <diff_eV>0.0146</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d1_5p1</Valence-Configuration>
            <pp_energy>-56.40907275</pp_energy>
            <ae_energy>-56.40880525</ae_energy>
            <diff>-0.00026750</diff>
            <pp_excitation_energy_eV>35.1261</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>35.1291</ae_excitation_energy_eV>
            <diff_eV>-0.0031</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ti(2+) 4s0_3d3</Valence-Configuration>
            <pp_energy>-57.44421735</pp_energy>
            <ae_energy>-57.44448615</ae_energy>
            <diff>0.00026880</diff>
            <pp_excitation_energy_eV>6.9566</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.9450</ae_excitation_energy_eV>
            <diff_eV>0.0115</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-57.73600501</SA-MCSCF-Energy>
            <CISD-Energy>-58.12704000</CISD-Energy>
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        </Basis-set>
        <Basis-set name="vqz">
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                <Basis-term Exp="0.20324000" Coeff="-1.724932"/>
            </Contraction>
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                <Basis-term Exp="10.3791180" Coeff="1.620289"/>
                <Basis-term Exp="7.98393700" Coeff="-5.832172"/>
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                <Basis-term Exp="0.20324000" Coeff="-3.349661"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.1000" Coeff="1.00000"/>
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                <Basis-term Exp="6.49008600" Coeff="0.059096"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.0350" Coeff="1.00000"/>
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            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.3189742565" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="3.2189884186" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="1.1988886595" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="3.1187531948" Coeff="1.00000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="2.5580847263" Coeff="1.00000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="v5z">
            <SA-MCSCF-Energy>-57.73616327</SA-MCSCF-Energy>
            <CISD-Energy>-58.16275213</CISD-Energy>
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                <Basis-term Exp="0.29580800" Coeff="0.112045"/>
                <Basis-term Exp="0.07643600" Coeff="0.007476"/>
                <Basis-term Exp="0.02942500" Coeff="0.002550"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="3.2189884186" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="2.0000000000" Coeff="1.00000"/>
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                <Basis-term Exp="1.1988886595" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="i">
                <Basis-term Exp="3.0000000000" Coeff="1.00000"/>
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    </Pseudopotential>
    <Pseudopotential symbol="V">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Vanadium</Name>
        <Atomic_number>23</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>13</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>13.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.16361754</Exp>
            </Local_component>
            <Local_component>
                <Coeff>28.12702797</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.07901780</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-48.27656329</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.21436396</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>96.23226580</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>8.44326050</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>41.58043539</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.53136059</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>V(0) 4s2_3d3</Valence-Configuration>
            <pp_energy>-70.95810143</pp_energy>
            <ae_energy>-70.95753401</ae_energy>
            <diff>-0.00056742</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(6+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-60.57067116</pp_energy>
            <ae_energy>-60.57066563</ae_energy>
            <diff>-0.00000553</diff>
            <pp_excitation_energy_eV>282.6742</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>282.6589</ae_excitation_energy_eV>
            <diff_eV>0.0153</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(5+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-65.25005361</pp_energy>
            <ae_energy>-65.24996404</ae_energy>
            <diff>-0.00008957</diff>
            <pp_excitation_energy_eV>155.3337</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>155.3207</ae_excitation_energy_eV>
            <diff_eV>0.0130</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(1+) 4s1_3d3</Valence-Configuration>
            <pp_energy>-70.73302900</pp_energy>
            <ae_energy>-70.73261198</ae_energy>
            <diff>-0.00041702</diff>
            <pp_excitation_energy_eV>6.1249</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.1208</ae_excitation_energy_eV>
            <diff_eV>0.0041</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(2+) 4s0_3d3</Valence-Configuration>
            <pp_energy>-70.24391349</pp_energy>
            <ae_energy>-70.24361778</ae_energy>
            <diff>-0.00029571</diff>
            <pp_excitation_energy_eV>19.4353</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.4279</ae_excitation_energy_eV>
            <diff_eV>0.0074</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(3+) 4s0_3d2</Valence-Configuration>
            <pp_energy>-69.24448908</pp_energy>
            <ae_energy>-69.24505652</ae_energy>
            <diff>0.00056744</diff>
            <pp_excitation_energy_eV>46.6327</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>46.6018</ae_excitation_energy_eV>
            <diff_eV>0.0309</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(1+) 4s0_3d3_4f1</Valence-Configuration>
            <pp_energy>-70.36914307</pp_energy>
            <ae_energy>-70.36889135</ae_energy>
            <diff>-0.00025172</diff>
            <pp_excitation_energy_eV>16.0274</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.0188</ae_excitation_energy_eV>
            <diff_eV>0.0086</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(2+) 4s0_3d2_5p1</Valence-Configuration>
            <pp_energy>-69.58201954</pp_energy>
            <ae_energy>-69.58162240</ae_energy>
            <diff>-0.00039714</diff>
            <pp_excitation_energy_eV>37.4475</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>37.4428</ae_excitation_energy_eV>
            <diff_eV>0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(0) 4s1_3d4</Valence-Configuration>
            <pp_energy>-70.90488673</pp_energy>
            <ae_energy>-70.90509617</ae_energy>
            <diff>0.00020944</diff>
            <pp_excitation_energy_eV>1.4481</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.4270</ae_excitation_energy_eV>
            <diff_eV>0.0211</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(1+) 4s0_3d4</Valence-Configuration>
            <pp_energy>-70.70524439</pp_energy>
            <ae_energy>-70.70570812</ae_energy>
            <diff>0.00046373</diff>
            <pp_excitation_energy_eV>6.8810</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.8530</ae_excitation_energy_eV>
            <diff_eV>0.0281</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(2+) 4s1_3d2</Valence-Configuration>
            <pp_energy>-70.08520263</pp_energy>
            <ae_energy>-70.08599778</ae_energy>
            <diff>0.00079515</diff>
            <pp_excitation_energy_eV>23.7543</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.7172</ae_excitation_energy_eV>
            <diff_eV>0.0371</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>V(-) 4s2_3d4</Valence-Configuration>
            <pp_energy>-70.90624784</pp_energy>
            <ae_energy>-70.90635135</ae_energy>
            <diff>0.00010351</diff>
            <pp_excitation_energy_eV>1.4111</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.3928</ae_excitation_energy_eV>
            <diff_eV>0.0183</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-71.03996352</SA-MCSCF-Energy>
            <CISD-Energy>-71.46798244</CISD-Energy>
            <Contraction nterms="8" Angular_momentum="s">
                <Basis-term Exp="18.3602980" Coeff="-0.023212"/>
                <Basis-term Exp="11.5774610" Coeff="0.200288"/>
                <Basis-term Exp="6.39004600" Coeff="-0.554320"/>
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                <Basis-term Exp="0.72883000" Coeff="0.543474"/>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CISD-Energy>-71.49984000</CISD-Energy>
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                <Basis-term Exp="0.0400" Coeff="1.00000"/>
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                <Basis-term Exp="0.6096146356" Coeff="1.00000"/>
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                <Basis-term Exp="2.2660448551" Coeff="1.00000"/>
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                <Basis-term Exp="4.0349678993" Coeff="1.00000"/>
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                <Basis-term Exp="4.4931354523" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="2.9433965683" Coeff="1.00000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Cr">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Chromium</Name>
        <Atomic_number>24</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>14</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>14.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>2.94337662</Exp>
            </Local_component>
            <Local_component>
                <Coeff>41.20727267</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.40750349</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-55.51413840</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.33587110</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>103.26274052</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.14231779</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>45.80124572</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>7.21220771</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cr(0) 4s2_3d4</Valence-Configuration>
            <pp_energy>-86.16077127</pp_energy>
            <ae_energy>-86.16044591</ae_energy>
            <diff>-0.00032536</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(6+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-76.88606024</pp_energy>
            <ae_energy>-76.88599806</ae_energy>
            <diff>-0.00006218</diff>
            <pp_excitation_energy_eV>252.3936</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>252.3865</ae_excitation_energy_eV>
            <diff_eV>0.0072</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(5+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-71.02497872</pp_energy>
            <ae_energy>-71.02498713</ae_energy>
            <diff>0.00000841</diff>
            <pp_excitation_energy_eV>411.8918</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>411.8828</ae_excitation_energy_eV>
            <diff_eV>0.0091</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(1+) 4s1_3d4</Valence-Configuration>
            <pp_energy>-85.92620027</pp_energy>
            <ae_energy>-85.92579107</ae_energy>
            <diff>-0.00040920</diff>
            <pp_excitation_energy_eV>6.3834</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.3857</ae_excitation_energy_eV>
            <diff_eV>-0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(2+) 4s0_3d4</Valence-Configuration>
            <pp_energy>-85.41693240</pp_energy>
            <ae_energy>-85.41636517</ae_energy>
            <diff>-0.00056723</diff>
            <pp_excitation_energy_eV>20.2422</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.2487</ae_excitation_energy_eV>
            <diff_eV>-0.0066</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(3+) 4s0_3d3</Valence-Configuration>
            <pp_energy>-84.35954015</pp_energy>
            <ae_energy>-84.35983182</ae_energy>
            <diff>0.00029167</diff>
            <pp_excitation_energy_eV>49.0171</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>49.0003</ae_excitation_energy_eV>
            <diff_eV>0.0168</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(1+) 4s0_3d4_4f1</Valence-Configuration>
            <pp_energy>-85.54214115</pp_energy>
            <ae_energy>-85.54161283</ae_energy>
            <diff>-0.00052832</diff>
            <pp_excitation_energy_eV>16.8348</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.8404</ae_excitation_energy_eV>
            <diff_eV>-0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(2+) 4s0_3d3_4f1</Valence-Configuration>
            <pp_energy>-84.64221458</pp_energy>
            <ae_energy>-84.64258073</ae_energy>
            <diff>0.00036615</diff>
            <pp_excitation_energy_eV>41.3246</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>41.3058</ae_excitation_energy_eV>
            <diff_eV>0.0188</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(0) 4s1_3d5</Valence-Configuration>
            <pp_energy>-86.11790654</pp_energy>
            <ae_energy>-86.11827249</ae_energy>
            <diff>0.00036595</diff>
            <pp_excitation_energy_eV>1.1665</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.1477</ae_excitation_energy_eV>
            <diff_eV>0.0188</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(2+) 4s1_3d3</Valence-Configuration>
            <pp_energy>-85.23408178</pp_energy>
            <ae_energy>-85.23444405</ae_energy>
            <diff>0.00036227</diff>
            <pp_excitation_energy_eV>25.2181</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>25.1994</ae_excitation_energy_eV>
            <diff_eV>0.0187</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(-) 4s2_3d5</Valence-Configuration>
            <pp_energy>-86.11905024</pp_energy>
            <ae_energy>-86.11940129</ae_energy>
            <diff>0.00035105</diff>
            <pp_excitation_energy_eV>1.1354</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.1170</ae_excitation_energy_eV>
            <diff_eV>0.0184</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cr(1+) 4s0_3d5</Valence-Configuration>
            <pp_energy>-85.91102290</pp_energy>
            <ae_energy>-85.91130436</ae_energy>
            <diff>0.00028146</diff>
            <pp_excitation_energy_eV>6.7964</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7799</ae_excitation_energy_eV>
            <diff_eV>0.0165</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-86.33661273</SA-MCSCF-Energy>
            <CISD-Energy>-86.80680895</CISD-Energy>
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                <Basis-term Exp="12.6598460" Coeff="0.201956"/>
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                <Basis-term Exp="1.64942100" Coeff="0.566443"/>
                <Basis-term Exp="0.78728800" Coeff="0.532355"/>
                <Basis-term Exp="0.37441600" Coeff="0.127019"/>
                <Basis-term Exp="0.09152800" Coeff="0.007694"/>
                <Basis-term Exp="0.03393700" Coeff="0.002901"/>
            </Contraction>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CISD-Energy>-86.85149742</CISD-Energy>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.0490" Coeff="1.00000"/>
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                <Basis-term Exp="0.5504199862" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.7435252666" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="4.4864048958" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="1.4559870958" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="3.9451198578" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="h">
                <Basis-term Exp="3.1644556522" Coeff="1.000000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Mn">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Manganese</Name>
        <Atomic_number>25</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>15</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>15.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.29524605</Exp>
            </Local_component>
            <Local_component>
                <Coeff>49.42869068</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.61599152</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-61.66925169</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.57405761</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>112.85037953</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.99154195</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>49.18832867</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>7.80925218</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Mn(0) 4s2_3d5</Valence-Configuration>
            <pp_energy>-103.44857021</pp_energy>
            <ae_energy>-103.44818681</ae_energy>
            <diff>-0.00038340</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(7+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-89.43632799</pp_energy>
            <ae_energy>-89.43629788</ae_energy>
            <diff>-0.00003011</diff>
            <pp_excitation_energy_eV>381.3165</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>381.3069</ae_excitation_energy_eV>
            <diff_eV>0.0096</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(8+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-82.27832175</pp_energy>
            <ae_energy>-82.27833391</ae_energy>
            <diff>0.00001216</diff>
            <pp_excitation_energy_eV>576.1081</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>576.0973</ae_excitation_energy_eV>
            <diff_eV>0.0108</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(1-) 4s2_3d6</Valence-Configuration>
            <pp_energy>-103.41603538</pp_energy>
            <ae_energy>-103.41643358</ae_energy>
            <diff>0.00039820</diff>
            <pp_excitation_energy_eV>0.8854</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.8641</ae_excitation_energy_eV>
            <diff_eV>0.0213</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(0) 4s1_3d6</Valence-Configuration>
            <pp_energy>-103.41495569</pp_energy>
            <ae_energy>-103.41535830</ae_energy>
            <diff>0.00040261</diff>
            <pp_excitation_energy_eV>0.9148</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.8934</ae_excitation_energy_eV>
            <diff_eV>0.0214</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(1+) 4s1_3d5</Valence-Configuration>
            <pp_energy>-103.20484325</pp_energy>
            <ae_energy>-103.20428381</ae_energy>
            <diff>-0.00055944</diff>
            <pp_excitation_energy_eV>6.6326</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6374</ae_excitation_energy_eV>
            <diff_eV>-0.0048</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(2+) 4s0_3d5</Valence-Configuration>
            <pp_energy>-102.67621045</pp_energy>
            <ae_energy>-102.67531543</ae_energy>
            <diff>-0.00089502</diff>
            <pp_excitation_energy_eV>21.0183</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.0322</ae_excitation_energy_eV>
            <diff_eV>-0.0139</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(3+) 4s0_3d4</Valence-Configuration>
            <pp_energy>-101.56305281</pp_energy>
            <ae_energy>-101.56325390</ae_energy>
            <diff>0.00020109</diff>
            <pp_excitation_energy_eV>51.3108</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>51.2949</ae_excitation_energy_eV>
            <diff_eV>0.0159</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(2+) 4s1_3d4</Valence-Configuration>
            <pp_energy>-102.46995200</pp_energy>
            <ae_energy>-102.47044507</ae_energy>
            <diff>0.00049307</diff>
            <pp_excitation_energy_eV>26.6312</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>26.6074</ae_excitation_energy_eV>
            <diff_eV>0.0239</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(3+) 4s0_3d4_4f1</Valence-Configuration>
            <pp_energy>-101.84563337</pp_energy>
            <ae_energy>-101.84590717</ae_energy>
            <diff>0.00027380</diff>
            <pp_excitation_energy_eV>43.6209</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>43.6030</ae_excitation_energy_eV>
            <diff_eV>0.0179</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Mn(1+) 4s0_3d6</Valence-Configuration>
            <pp_energy>-103.20091990</pp_energy>
            <ae_energy>-103.20114674</ae_energy>
            <diff>0.00022684</diff>
            <pp_excitation_energy_eV>6.7393</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.7227</ae_excitation_energy_eV>
            <diff_eV>0.0166</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-103.69317456</SA-MCSCF-Energy>
            <CISD-Energy>-104.19542213</CISD-Energy>
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                <Basis-term Exp="13.4620290" Coeff="0.223661"/>
                <Basis-term Exp="8.21262900" Coeff="-0.564535"/>
                <Basis-term Exp="1.85994300" Coeff="0.554600"/>
                <Basis-term Exp="0.88975400" Coeff="0.534536"/>
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                <Basis-term Exp="0.09745500" Coeff="0.004770"/>
                <Basis-term Exp="0.03559500" Coeff="0.000441"/>
            </Contraction>
            <Contraction nterms="8" Angular_momentum="s">
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                <Basis-term Exp="0.03559500" Coeff="0.490003"/>
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        </Basis-set>
        <Basis-set name="vqz">
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    </Pseudopotential>
    <Pseudopotential symbol="Fe">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Iron</Name>
        <Atomic_number>26</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>16</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>16.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>3.72075632</Exp>
            </Local_component>
            <Local_component>
                <Coeff>59.53210107</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.92321272</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-68.75847841</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.89595440</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>112.92561163</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>10.42343546</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>52.55882759</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>8.41664076</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Fe(0) 4s2_3d6</Valence-Configuration>
            <pp_energy>-122.96037647</pp_energy>
            <ae_energy>-122.95993385</ae_energy>
            <diff>-0.00044262</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(8+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-102.90035078</pp_energy>
            <ae_energy>-102.90035287</ae_energy>
            <diff>0.00000209</diff>
            <pp_excitation_energy_eV>545.8955</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>545.8834</ae_excitation_energy_eV>
            <diff_eV>0.0121</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(9+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-94.33062593</pp_energy>
            <ae_energy>-94.33066009</ae_energy>
            <diff>0.00003417</diff>
            <pp_excitation_energy_eV>779.1043</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>779.0913</ae_excitation_energy_eV>
            <diff_eV>0.0130</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(1+) 4s1_3d6</Valence-Configuration>
            <pp_energy>-122.70774776</pp_energy>
            <ae_energy>-122.70713687</ae_energy>
            <diff>-0.00061089</diff>
            <pp_excitation_energy_eV>6.8748</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.8794</ae_excitation_energy_eV>
            <diff_eV>-0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(3+) 4s0_3d5</Valence-Configuration>
            <pp_energy>-120.99314094</pp_energy>
            <ae_energy>-120.99370250</ae_energy>
            <diff>0.00056156</diff>
            <pp_excitation_energy_eV>53.5346</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>53.5073</ae_excitation_energy_eV>
            <diff_eV>0.0273</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(2+) 4s0_3d6</Valence-Configuration>
            <pp_energy>-122.16013671</pp_energy>
            <ae_energy>-122.15930509</ae_energy>
            <diff>-0.00083162</diff>
            <pp_excitation_energy_eV>21.7770</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.7876</ae_excitation_energy_eV>
            <diff_eV>-0.0106</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(2+) 4s0_3d5_4f1</Valence-Configuration>
            <pp_energy>-121.27561627</pp_energy>
            <ae_energy>-121.27624608</ae_energy>
            <diff>0.00062981</diff>
            <pp_excitation_energy_eV>45.8475</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>45.8184</ae_excitation_energy_eV>
            <diff_eV>0.0292</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(1+) 4s0_3d6_4f1</Valence-Configuration>
            <pp_energy>-122.28529890</pp_energy>
            <ae_energy>-122.28449888</ae_energy>
            <diff>-0.00080002</diff>
            <pp_excitation_energy_eV>18.3710</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.3807</ae_excitation_energy_eV>
            <diff_eV>-0.0097</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(-) 4s2_3d7</Valence-Configuration>
            <pp_energy>-122.93603452</pp_energy>
            <ae_energy>-122.93676934</ae_energy>
            <diff>0.00073482</diff>
            <pp_excitation_energy_eV>0.6624</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.6304</ae_excitation_energy_eV>
            <diff_eV>0.0320</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(2+) 4s1_3d5</Valence-Configuration>
            <pp_energy>-121.93225415</pp_energy>
            <ae_energy>-121.93258784</ae_energy>
            <diff>0.00033369</diff>
            <pp_excitation_energy_eV>27.9784</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>27.9573</ae_excitation_energy_eV>
            <diff_eV>0.0211</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Fe(0) 4s1_3d7</Valence-Configuration>
            <pp_energy>-122.93499012</pp_energy>
            <ae_energy>-122.93570409</ae_energy>
            <diff>0.00071397</diff>
            <pp_excitation_energy_eV>0.6908</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.6594</ae_excitation_energy_eV>
            <diff_eV>0.0315</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-123.11641033</SA-MCSCF-Energy>
            <CISD-Energy>-123.67740187</CISD-Energy>
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                <Basis-term Exp="14.0377550" Coeff="0.230364"/>
                <Basis-term Exp="9.00779400" Coeff="-0.566551"/>
                <Basis-term Exp="2.06835000" Coeff="0.544437"/>
                <Basis-term Exp="0.99349800" Coeff="0.540001"/>
                <Basis-term Exp="0.47115100" Coeff="0.143115"/>
                <Basis-term Exp="0.10248900" Coeff="0.007386"/>
                <Basis-term Exp="0.03690200" Coeff="0.001869"/>
            </Contraction>
            <Contraction nterms="8" Angular_momentum="s">
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                <Basis-term Exp="0.10248900" Coeff="0.704768"/>
                <Basis-term Exp="0.03690200" Coeff="0.415407"/>
            </Contraction>
            <Contraction nterms="8" Angular_momentum="s">
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                <Basis-term Exp="0.21044200" Coeff="0.016498"/>
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            </Contraction>
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            <Contraction nterms="1" Angular_momentum="d">
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                <Basis-term Exp="1.3404068947" Coeff="1.00000"/>
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                <Basis-term Exp="3.5995621681" Coeff="1.00000"/>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CISD-Energy>-123.73684605</CISD-Energy>
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            <Contraction nterms="1" Angular_momentum="g">
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                <Basis-term Exp="4.3449177742" Coeff="1.00000"/>
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    </Pseudopotential>
    <Pseudopotential symbol="Co">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Cobalt</Name>
        <Atomic_number>27</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>17</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>17.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.18819322</Exp>
            </Local_component>
            <Local_component>
                <Coeff>71.19928469</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.42968808</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-77.65278252</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.39800669</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>113.90484511</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>10.86075441</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>56.10698766</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.05202771</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Co(0) 4s2_3d7</Valence-Configuration>
            <pp_energy>-144.83472261</pp_energy>
            <ae_energy>-144.83457108</ae_energy>
            <diff>-0.00015153</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(9+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-117.27824502</pp_energy>
            <ae_energy>-117.27823933</ae_energy>
            <diff>-0.00000569</diff>
            <pp_excitation_energy_eV>749.8972</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>749.8932</ae_excitation_energy_eV>
            <diff_eV>0.0040</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(10+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-107.18233222</pp_energy>
            <ae_energy>-107.18234808</ae_energy>
            <diff>0.00001586</diff>
            <pp_excitation_energy_eV>1024.6383</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1024.6337</ae_excitation_energy_eV>
            <diff_eV>0.0046</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1-) 4s2_3d8</Valence-Configuration>
            <pp_energy>-144.81844700</pp_energy>
            <ae_energy>-144.81940371</ae_energy>
            <diff>0.00095671</diff>
            <pp_excitation_energy_eV>0.4429</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.4128</ae_excitation_energy_eV>
            <diff_eV>0.0302</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1+) 4s1_3d7</Valence-Configuration>
            <pp_energy>-144.57377608</pp_energy>
            <ae_energy>-144.57315060</ae_energy>
            <diff>-0.00062548</diff>
            <pp_excitation_energy_eV>7.1012</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.1141</ae_excitation_energy_eV>
            <diff_eV>-0.0129</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1+) 4s0_3d8</Valence-Configuration>
            <pp_energy>-144.59009248</pp_energy>
            <ae_energy>-144.59031688</ae_energy>
            <diff>0.00022440</diff>
            <pp_excitation_energy_eV>6.6571</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6469</ae_excitation_energy_eV>
            <diff_eV>0.0102</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(2+) 4s0_3d7</Valence-Configuration>
            <pp_energy>-144.00826605</pp_energy>
            <ae_energy>-144.00699263</ae_energy>
            <diff>-0.00127342</diff>
            <pp_excitation_energy_eV>22.4904</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>22.5210</ae_excitation_energy_eV>
            <diff_eV>-0.0305</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(3+) 4s0_3d6</Valence-Configuration>
            <pp_energy>-142.78919636</pp_energy>
            <ae_energy>-142.78950581</ae_energy>
            <diff>0.00030945</diff>
            <pp_excitation_energy_eV>55.6651</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>55.6526</ae_excitation_energy_eV>
            <diff_eV>0.0125</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(2+) 4s1_3d6</Valence-Configuration>
            <pp_energy>-143.75914904</pp_energy>
            <ae_energy>-143.75935275</ae_energy>
            <diff>0.00020371</diff>
            <pp_excitation_energy_eV>29.2697</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>29.2600</ae_excitation_energy_eV>
            <diff_eV>0.0097</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(2+) 4s0_3d6_4f1</Valence-Configuration>
            <pp_energy>-143.07156854</pp_energy>
            <ae_energy>-143.07193751</ae_energy>
            <diff>0.00036897</diff>
            <pp_excitation_energy_eV>47.9809</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>47.9667</ae_excitation_energy_eV>
            <diff_eV>0.0142</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Co(1+) 4s0_3d6_6s1</Valence-Configuration>
            <pp_energy>-143.04451333</pp_energy>
            <ae_energy>-143.04466688</ae_energy>
            <diff>0.00015355</diff>
            <pp_excitation_energy_eV>48.7171</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>48.7088</ae_excitation_energy_eV>
            <diff_eV>0.0083</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
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            <CISD-Energy>-145.56178655</CISD-Energy>
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                <Basis-term Exp="0.03803300" Coeff="0.001213"/>
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    <Pseudopotential symbol="Ni">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Nickel</Name>
        <Atomic_number>28</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>18</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
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            <Local_component>
                <Coeff>18.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.22878924</Exp>
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            <Local_component>
                <Coeff>76.11820629</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>4.46202418</Exp>
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            <Local_component>
                <Coeff>-82.85330412</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.44960456</Exp>
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                <Coeff>120.84003628</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.62700064</Exp>
                <Proj>0</Proj>
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            <Non-local_component>
                <Coeff>58.54148726</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>9.57327085</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ni(0) 4s2_3d8</Valence-Configuration>
            <pp_energy>-169.21128347</pp_energy>
            <ae_energy>-169.21082972</ae_energy>
            <diff>-0.00045375</diff>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(10+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-132.57049165</pp_energy>
            <ae_energy>-132.57049110</ae_energy>
            <diff>-0.00000055</diff>
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            <ae_excitation_energy_eV>997.0972</ae_excitation_energy_eV>
            <diff_eV>0.0123</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(11+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-120.83411391</pp_energy>
            <ae_energy>-120.83412291</ae_energy>
            <diff>0.00000900</diff>
            <pp_excitation_energy_eV>1316.4928</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1316.4802</ae_excitation_energy_eV>
            <diff_eV>0.0126</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(1+) 4s1_3d8</Valence-Configuration>
            <pp_energy>-168.94196738</pp_energy>
            <ae_energy>-168.94099847</ae_energy>
            <diff>-0.00096891</diff>
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            <ae_excitation_energy_eV>7.3429</ae_excitation_energy_eV>
            <diff_eV>-0.0140</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(2+) 4s0_3d8</Valence-Configuration>
            <pp_energy>-168.35867312</pp_energy>
            <ae_energy>-168.35694994</ae_energy>
            <diff>-0.00172318</diff>
            <pp_excitation_energy_eV>23.2022</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.2367</ae_excitation_energy_eV>
            <diff_eV>-0.0345</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(3+) 4s0_3d7</Valence-Configuration>
            <pp_energy>-167.08853675</pp_energy>
            <ae_energy>-167.08898866</ae_energy>
            <diff>0.00045191</diff>
            <pp_excitation_energy_eV>57.7665</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>57.7419</ae_excitation_energy_eV>
            <diff_eV>0.0246</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(1+) 4s0_3d9</Valence-Configuration>
            <pp_energy>-168.96723602</pp_energy>
            <ae_energy>-168.96737778</ae_energy>
            <diff>0.00014176</diff>
            <pp_excitation_energy_eV>6.6413</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6251</ae_excitation_energy_eV>
            <diff_eV>0.0162</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(-) 4s2_3d9</Valence-Configuration>
            <pp_energy>-169.20227344</pp_energy>
            <ae_energy>-169.20315243</ae_energy>
            <diff>0.00087899</diff>
            <pp_excitation_energy_eV>0.2452</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2089</ae_excitation_energy_eV>
            <diff_eV>0.0363</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(1+) 4s1_3d7</Valence-Configuration>
            <pp_energy>-168.08861997</pp_energy>
            <ae_energy>-168.08918083</ae_energy>
            <diff>0.00056086</diff>
            <pp_excitation_energy_eV>30.5512</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>30.5235</ae_excitation_energy_eV>
            <diff_eV>0.0276</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(2+) 4s0_3d7_4f1</Valence-Configuration>
            <pp_energy>-167.37079630</pp_energy>
            <ae_energy>-167.37131248</ae_energy>
            <diff>0.00051618</diff>
            <pp_excitation_energy_eV>50.0854</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>50.0590</ae_excitation_energy_eV>
            <diff_eV>0.0264</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ni(0) 4s1_3d9</Valence-Configuration>
            <pp_energy>-169.20124328</pp_energy>
            <ae_energy>-169.20202277</ae_energy>
            <diff>0.00077949</diff>
            <pp_excitation_energy_eV>0.2732</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.2397</ae_excitation_energy_eV>
            <diff_eV>0.0336</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-169.26670592</SA-MCSCF-Energy>
            <CISD-Energy>-169.93948607</CISD-Energy>
            <Contraction nterms="8" Angular_momentum="s">
                <Basis-term Exp="30.2582900" Coeff="-0.006754"/>
                <Basis-term Exp="15.3295620" Coeff="0.285782"/>
                <Basis-term Exp="10.8273400" Coeff="-0.617275"/>
                <Basis-term Exp="2.52954000" Coeff="0.528687"/>
                <Basis-term Exp="1.21261100" Coeff="0.546651"/>
                <Basis-term Exp="0.56993000" Coeff="0.153300"/>
                <Basis-term Exp="0.11159500" Coeff="0.006357"/>
                <Basis-term Exp="0.03921400" Coeff="0.000559"/>
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                <Basis-term Exp="1.21261100" Coeff="-0.276025"/>
                <Basis-term Exp="0.56993000" Coeff="-0.041762"/>
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                <Basis-term Exp="0.03921400" Coeff="0.395186"/>
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                <Basis-term Exp="1.21261100" Coeff="-0.263044"/>
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                <Basis-term Exp="0.0200" Coeff="1.00000"/>
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                <Basis-term Exp="0.20101300" Coeff="0.008076"/>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CISD-Energy>-170.01998887</CISD-Energy>
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    </Pseudopotential>
    <Pseudopotential symbol="Cu">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Copper</Name>
        <Atomic_number>29</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>19</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>19.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>6.25149628</Exp>
            </Local_component>
            <Local_component>
                <Coeff>118.77842940</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>6.72725326</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-105.89982403</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>6.61024592</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>127.35069424</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>12.36568715</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>71.22984900</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.16072939</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cu(0) 4s2_3d9</Valence-Configuration>
            <pp_energy>-196.22715559</pp_energy>
            <ae_energy>-196.22738046</ae_energy>
            <diff>0.00022487</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(12+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-148.77801326</pp_energy>
            <ae_energy>-148.77801723</ae_energy>
            <diff>0.00000397</diff>
            <pp_excitation_energy_eV>1291.2383</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1291.2443</ae_excitation_energy_eV>
            <diff_eV>-0.0060</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(13+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-135.28696873</pp_energy>
            <ae_energy>-135.28699969</ae_energy>
            <diff>0.00003096</diff>
            <pp_excitation_energy_eV>1658.3714</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1658.3767</ae_excitation_energy_eV>
            <diff_eV>-0.0053</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(-) 4s2_3d10</Valence-Configuration>
            <pp_energy>        -196.22605561</pp_energy>
            <ae_energy>-196.22675131</ae_energy>
            <diff>0.00069570</diff>
            <pp_excitation_energy_eV>0.0299</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0171</ae_excitation_energy_eV>
            <diff_eV>0.0128</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(0) 4s1_3d10</Valence-Configuration>
            <pp_energy>        -196.22513400</pp_energy>
            <ae_energy>-196.22555786</ae_energy>
            <diff>0.00042386</diff>
            <pp_excitation_energy_eV>0.0550</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0496</ae_excitation_energy_eV>
            <diff_eV>0.0054</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(+) 4s1_3d9</Valence-Configuration>
            <pp_energy>-195.94988947</pp_energy>
            <ae_energy>-195.94930906</ae_energy>
            <diff>-0.00058041</diff>
            <pp_excitation_energy_eV>7.5453</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.5672</ae_excitation_energy_eV>
            <diff_eV>-0.0219</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(2+) 4s0_3d9</Valence-Configuration>
            <pp_energy>-195.34921128</pp_energy>
            <ae_energy>-195.34772938</ae_energy>
            <diff>-0.00148190</diff>
            <pp_excitation_energy_eV>23.8916</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>23.9380</ae_excitation_energy_eV>
            <diff_eV>-0.0464</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(2+) 4s1_3d8</Valence-Configuration>
            <pp_energy>-195.06080377</pp_energy>
            <ae_energy>-195.06052565</ae_energy>
            <diff>-0.00027812</diff>
            <pp_excitation_energy_eV>31.7400</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>31.7537</ae_excitation_energy_eV>
            <diff_eV>-0.0137</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(3+) 4s0_3d8</Valence-Configuration>
            <pp_energy>-194.02994818</pp_energy>
            <ae_energy>-194.03051301</ae_energy>
            <diff>0.00056483</diff>
            <pp_excitation_energy_eV>59.7928</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>59.7836</ae_excitation_energy_eV>
            <diff_eV>0.0093</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cu(1+) 4s0_3d8_4f1</Valence-Configuration>
            <pp_energy>-194.31213865</pp_energy>
            <ae_energy>-194.31273597</ae_energy>
            <diff>0.00059732</diff>
            <pp_excitation_energy_eV>52.1135</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>52.1034</ae_excitation_energy_eV>
            <diff_eV>0.0101</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-196.22371946</SA-MCSCF-Energy>
            <CISD-Energy>-197.02188976</CISD-Energy>
            <Contraction nterms="8" Angular_momentum="s">
                <Basis-term Exp="27.8467870" Coeff="-0.019337"/>
                <Basis-term Exp="21.4206050" Coeff="0.088614"/>
                <Basis-term Exp="10.5372500" Coeff="-0.355859"/>
                <Basis-term Exp="2.53559600" Coeff="0.538088"/>
                <Basis-term Exp="1.24968400" Coeff="0.511137"/>
                <Basis-term Exp="0.59984600" Coeff="0.147640"/>
                <Basis-term Exp="0.11550800" Coeff="0.005905"/>
                <Basis-term Exp="0.04012700" Coeff="0.000168"/>
            </Contraction>
            <Contraction nterms="8" Angular_momentum="s">
                <Basis-term Exp="27.8467870" Coeff="-0.002653"/>
                <Basis-term Exp="21.4206050" Coeff="-0.007542"/>
                <Basis-term Exp="10.5372500" Coeff="0.079756"/>
                <Basis-term Exp="2.53559600" Coeff="-0.155301"/>
                <Basis-term Exp="1.24968400" Coeff="-0.253078"/>
                <Basis-term Exp="0.59984600" Coeff="-0.028168"/>
                <Basis-term Exp="0.11550800" Coeff="0.712360"/>
                <Basis-term Exp="0.04012700" Coeff="0.388847"/>
            </Contraction>
            <Contraction nterms="8" Angular_momentum="s">
                <Basis-term Exp="27.8467870" Coeff="-0.108225"/>
                <Basis-term Exp="21.4206050" Coeff="0.155097"/>
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                <Basis-term Exp="1.24968400" Coeff="-0.115985"/>
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                <Basis-term Exp="0.04012700" Coeff="-1.230596"/>
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                <Basis-term Exp="0.04012700" Coeff="-1.236465"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.0200" Coeff="1.00000"/>
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                <Basis-term Exp="18.5940060" Coeff="0.003652"/>
                <Basis-term Exp="14.3030110" Coeff="-0.037076"/>
                <Basis-term Exp="5.63142000" Coeff="0.217120"/>
                <Basis-term Exp="2.68301100" Coeff="0.440973"/>
                <Basis-term Exp="1.25857300" Coeff="0.358723"/>
                <Basis-term Exp="0.57408400" Coeff="0.114846"/>
                <Basis-term Exp="0.20923000" Coeff="0.007316"/>
            </Contraction>
            <Contraction nterms="7" Angular_momentum="p">
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                <Basis-term Exp="14.3030110" Coeff="0.047110"/>
                <Basis-term Exp="5.63142000" Coeff="-0.332863"/>
                <Basis-term Exp="2.68301100" Coeff="-0.357365"/>
                <Basis-term Exp="1.25857300" Coeff="0.140341"/>
                <Basis-term Exp="0.57408400" Coeff="0.398939"/>
                <Basis-term Exp="0.20923000" Coeff="0.415033"/>
            </Contraction>
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                <Basis-term Exp="2.68301100" Coeff="0.379411"/>
                <Basis-term Exp="1.25857300" Coeff="-0.901852"/>
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                <Basis-term Exp="0.20923000" Coeff="0.465721"/>
            </Contraction>
            <Contraction nterms="7" Angular_momentum="p">
                <Basis-term Exp="18.5940060" Coeff="-0.097012"/>
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                <Basis-term Exp="5.63142000" Coeff="1.373807"/>
                <Basis-term Exp="2.68301100" Coeff="-1.146739"/>
                <Basis-term Exp="1.25857300" Coeff="-0.893878"/>
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                <Basis-term Exp="0.20923000" Coeff="0.241322"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.1050" Coeff="1.00000"/>
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                <Basis-term Exp="15.7872870" Coeff="0.084222"/>
                <Basis-term Exp="7.20321300" Coeff="0.255433"/>
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                <Basis-term Exp="1.20702400" Coeff="0.341672"/>
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                <Basis-term Exp="0.16101500" Coeff="0.092583"/>
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                <Basis-term Exp="2.97360600" Coeff="-0.347318"/>
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                <Basis-term Exp="0.16101500" Coeff="0.341900"/>
            </Contraction>
            <Contraction nterms="6" Angular_momentum="d">
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                <Basis-term Exp="1.20702400" Coeff="-0.888579"/>
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            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.8000" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="1.6923298836" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="6.0615463257" Coeff="1.00000"/>
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                <Basis-term Exp="4.6638321877" Coeff="1.00000"/>
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        </Basis-set>
        <Basis-set name="vqz">
            <SA-MCSCF-Energy>-196.22383927</SA-MCSCF-Energy>
            <CISD-Energy>-197.10717057</CISD-Energy>
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            </Contraction>
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                <Basis-term Exp="0.9385282397" Coeff="1.00000"/>
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                <Basis-term Exp="8.5126094818" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="3.0335259438" Coeff="1.00000"/>
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                <Basis-term Exp="2.2105677128" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="g">
                <Basis-term Exp="6.5520081520" Coeff="1.00000"/>
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                <Basis-term Exp="5.0528626442" Coeff="1.00000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Zn">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Zinc</Name>
        <Atomic_number>30</Atomic_number>
        <Number_of_replaced_protons>10</Number_of_replaced_protons>
        <Effective_core_charge>20</Effective_core_charge>
        <Number_of_projectors>2</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>20.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>5.25282726</Exp>
            </Local_component>
            <Local_component>
                <Coeff>105.05654526</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.85433298</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-105.08806248</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>5.80452897</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>123.87006927</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>12.52174964</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>72.33499364</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>11.56019052</Exp>
                <Proj>1</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Zn(0) 4s2_3d10</Valence-Configuration>
            <pp_energy>        -226.02288021</pp_energy>
            <ae_energy>-226.02289073</ae_energy>
            <diff>0.00001052</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(12+) 3s2_3p6</Valence-Configuration>
            <pp_energy>-165.90200085</pp_energy>
            <ae_energy>-165.90202396</ae_energy>
            <diff>0.00002311</diff>
            <pp_excitation_energy_eV>1636.0755</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1636.0752</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(13+) 3s2_3p5</Valence-Configuration>
            <pp_energy>-150.54218196</pp_energy>
            <ae_energy>-150.54221508</ae_energy>
            <diff>0.00003312</diff>
            <pp_excitation_energy_eV>2054.0638</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2054.0632</ae_excitation_energy_eV>
            <diff_eV>0.0006</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(2+) 4s0_3d10</Valence-Configuration>
            <pp_energy>        -225.11758253</pp_energy>
            <ae_energy>-225.11790741</ae_energy>
            <diff>0.00032488</diff>
            <pp_excitation_energy_eV>24.6360</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>24.6274</ae_excitation_energy_eV>
            <diff_eV>0.0086</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s1_3d10</Valence-Configuration>
            <pp_energy>        -225.73680179</pp_energy>
            <ae_energy>-225.73671796</ae_energy>
            <diff>-0.00008383</diff>
            <pp_excitation_energy_eV>7.7851</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.7876</ae_excitation_energy_eV>
            <diff_eV>-0.0026</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(3+) 4s0_3d9</Valence-Configuration>
            <pp_energy>-223.75249597</pp_energy>
            <ae_energy>-223.75250450</ae_energy>
            <diff>0.00000853</diff>
            <pp_excitation_energy_eV>61.7842</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>61.7842</ae_excitation_energy_eV>
            <diff_eV>-0.0001</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_4f1</Valence-Configuration>
            <pp_energy>-225.24267915</pp_energy>
            <ae_energy>-225.24302264</ae_energy>
            <diff>0.00034349</diff>
            <pp_excitation_energy_eV>21.2317</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.2226</ae_excitation_energy_eV>
            <diff_eV>0.0091</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_5p1</Valence-Configuration>
            <pp_energy>-225.30939052</pp_energy>
            <ae_energy>-225.30848368</ae_energy>
            <diff>-0.00090684</diff>
            <pp_excitation_energy_eV>19.4163</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>19.4412</ae_excitation_energy_eV>
            <diff_eV>-0.0250</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_6s1</Valence-Configuration>
            <pp_energy>-225.25283119</pp_energy>
            <ae_energy>-225.25300049</ae_energy>
            <diff>0.00016930</diff>
            <pp_excitation_energy_eV>20.9554</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.9511</ae_excitation_energy_eV>
            <diff_eV>0.0043</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Zn(1+) 4s0_3d10_5d1</Valence-Configuration>
            <pp_energy>-225.23819831</pp_energy>
            <ae_energy>-225.23849323</ae_energy>
            <diff>0.00029492</diff>
            <pp_excitation_energy_eV>21.3536</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>21.3459</ae_excitation_energy_eV>
            <diff_eV>0.0077</diff_eV>
        </Fit-data>
        <Basis-set name="vtz">
            <SA-MCSCF-Energy>-226.02220271</SA-MCSCF-Energy>
            <CISD-Energy>-226.82521785</CISD-Energy>
            <Contraction nterms="8" Angular_momentum="s">
                <Basis-term Exp="22.3077210" Coeff="-0.035476"/>
                <Basis-term Exp="17.1597850" Coeff="0.368381"/>
                <Basis-term Exp="13.1998350" Coeff="-0.613613"/>
                <Basis-term Exp="2.67737600" Coeff="0.613159"/>
                <Basis-term Exp="1.18481300" Coeff="0.520106"/>
                <Basis-term Exp="0.46785200" Coeff="0.064820"/>
                <Basis-term Exp="0.14833700" Coeff="-0.003007"/>
                <Basis-term Exp="0.05106800" Coeff="0.002372"/>
            </Contraction>
            <Contraction nterms="8" Angular_momentum="s">
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                <Basis-term Exp="1.18481300" Coeff="-0.277562"/>
                <Basis-term Exp="0.46785200" Coeff="-0.006175"/>
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                <Basis-term Exp="0.05106800" Coeff="0.425003"/>
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            <Contraction nterms="8" Angular_momentum="s">
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                <Basis-term Exp="2.67737600" Coeff="0.883307"/>
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                <Basis-term Exp="0.05106800" Coeff="1.126140"/>
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                <Basis-term Exp="2.91130500" Coeff="0.405926"/>
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                <Basis-term Exp="0.27611300" Coeff="0.011440"/>
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            </Contraction>
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                <Basis-term Exp="0.1400" Coeff="1.00000"/>
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            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="6.7624931335" Coeff="1.00000"/>
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        </Basis-set>
        <Basis-set name="vqz">
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            <CISD-Energy>-226.92149406</CISD-Energy>
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                <Basis-term Exp="1.1003636122" Coeff="1.00000"/>
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                <Basis-term Exp="3.4493491650" Coeff="1.00000"/>
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                <Basis-term Exp="9.1187257767" Coeff="1.00000"/>
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                <Basis-term Exp="2.4589364529" Coeff="1.00000"/>
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                <Basis-term Exp="7.1979131699" Coeff="1.00000"/>
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                <Basis-term Exp="5.7100677490" Coeff="1.00000"/>
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    </Pseudopotential>
    <Pseudopotential symbol="Ga">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Gallium</Name>
        <Atomic_number>31</Atomic_number>
        <Number_of_replaced_protons>28</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>3.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.22544253</Exp>
            </Local_component>
            <Local_component>
                <Coeff>3.67632759</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>5.71065133</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-11.23828733</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.33931968</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>57.88512249</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.48772664</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>43.67871044</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.12489462</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>17.97137628</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.27124173</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_4p1</Valence-Configuration>
            <pp_energy>-1.97806102</pp_energy>
            <ae_energy>-1.97772319</ae_energy>
            <diff>-0.00033783</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(++) 4d1</Valence-Configuration>
            <pp_energy>-0.46345862</pp_energy>
            <ae_energy>-0.46419709</ae_energy>
            <diff>0.00073847</diff>
            <pp_excitation_energy_eV>41.2170</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>41.1877</ae_excitation_energy_eV>
            <diff_eV>0.0293</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4p3</Valence-Configuration>
            <pp_energy>-1.49278548</pp_energy>
            <ae_energy>-1.49360179</ae_energy>
            <diff>0.00081631</diff>
            <pp_excitation_energy_eV>13.2059</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>13.1744</ae_excitation_energy_eV>
            <diff_eV>0.0314</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s1_4d1</Valence-Configuration>
            <pp_energy>-1.31152249</pp_energy>
            <ae_energy>-1.31060095</ae_energy>
            <diff>-0.00092154</diff>
            <pp_excitation_energy_eV>18.1386</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>18.1545</ae_excitation_energy_eV>
            <diff_eV>-0.0159</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s1_4d2</Valence-Configuration>
            <pp_energy>-1.38466967</pp_energy>
            <ae_energy>-1.38355035</ae_energy>
            <diff>-0.00111932</diff>
            <pp_excitation_energy_eV>16.1480</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>16.1693</ae_excitation_energy_eV>
            <diff_eV>-0.0213</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s1_4f1</Valence-Configuration>
            <pp_energy>-1.21388941</pp_energy>
            <ae_energy>-1.21371715</ae_energy>
            <diff>-0.00017226</diff>
            <pp_excitation_energy_eV>20.7955</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.7910</ae_excitation_energy_eV>
            <diff_eV>0.0045</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s1_4p2</Valence-Configuration>
            <pp_energy>-1.77339231</pp_energy>
            <ae_energy>-1.77270158</ae_energy>
            <diff>-0.00069073</diff>
            <pp_excitation_energy_eV>5.5697</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.5793</ae_excitation_energy_eV>
            <diff_eV>-0.0096</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s1_5d1</Valence-Configuration>
            <pp_energy>-1.21311426</pp_energy>
            <ae_energy>-1.21276825</ae_energy>
            <diff>-0.00034601</diff>
            <pp_excitation_energy_eV>20.8166</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>20.8168</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(+) 4s2</Valence-Configuration>
            <pp_energy>-1.77708431</pp_energy>
            <ae_energy>-1.77763039</ae_energy>
            <diff>0.00054608</diff>
            <pp_excitation_energy_eV>5.4692</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>5.4451</ae_excitation_energy_eV>
            <diff_eV>0.0241</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_4f1</Valence-Configuration>
            <pp_energy>-1.80834614</pp_energy>
            <ae_energy>-1.80889192</ae_energy>
            <diff>0.00054578</diff>
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            <ae_excitation_energy_eV>4.5944</ae_excitation_energy_eV>
            <diff_eV>0.0240</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(-) 4s2_4p2</Valence-Configuration>
            <pp_energy>-1.96613113</pp_energy>
            <ae_energy>-1.96517643</ae_energy>
            <diff>-0.00095470</diff>
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            <ae_excitation_energy_eV>0.3414</ae_excitation_energy_eV>
            <diff_eV>-0.0168</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_5s1</Valence-Configuration>
            <pp_energy>-1.87650085</pp_energy>
            <ae_energy>-1.87757220</ae_energy>
            <diff>0.00107135</diff>
            <pp_excitation_energy_eV>2.7638</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.7254</ae_excitation_energy_eV>
            <diff_eV>0.0383</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(0) 4s2_4d1</Valence-Configuration>
            <pp_energy>-1.83384477</pp_energy>
            <ae_energy>-1.83459315</ae_energy>
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            <ae_excitation_energy_eV>3.8950</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ga(++) 4f1</Valence-Configuration>
            <pp_energy>-0.28270087</pp_energy>
            <ae_energy>-0.28204634</ae_energy>
            <diff>-0.00065453</diff>
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            <ae_excitation_energy_eV>46.1446</ae_excitation_energy_eV>
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            <CCSD_T_Energy>-2.019073</CCSD_T_Energy>
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                <Basis-term Exp="0.280299" Coeff="0.356909"/>
                <Basis-term Exp="0.634926" Coeff="-0.056544"/>
                <Basis-term Exp="1.438218" Coeff="-0.411266"/>
                <Basis-term Exp="3.257814" Coeff="0.156079"/>
                <Basis-term Exp="7.379514" Coeff="-0.025142"/>
                <Basis-term Exp="16.715879" Coeff="0.004089"/>
                <Basis-term Exp="37.864367" Coeff="-0.000622"/>
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                <Basis-term Exp="0.691221" Coeff="0.036655"/>
                <Basis-term Exp="1.524577" Coeff="-0.078589"/>
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                <Basis-term Exp="0.182311" Coeff="1.000000"/>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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                <Basis-term Exp="4.580555" Coeff="0.145632"/>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        </Fit-data>
        <Fit-data>
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        </Fit-data>
        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        </Fit-data>
        <Fit-data>
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            <ae_excitation_energy_eV>10.6810</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p4_5p1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
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        </Fit-data>
        <Fit-data>
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            <ae_energy>-13.21727531</ae_energy>
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            <ae_excitation_energy_eV>-2.5268</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(0) 4s2_4p3_5f1</Valence-Configuration>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Br(+) 4s2_4p3_5f1</Valence-Configuration>
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            <ae_excitation_energy_eV>31.1413</ae_excitation_energy_eV>
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                <Basis-term Exp="6.007171" Coeff="0.118471"/>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.38377252</Exp>
            </Local_component>
            <Local_component>
                <Coeff>4.38377252</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.19763054</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-14.25890642</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.92493011</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>120.87192624</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.14964523</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>110.02656159</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.75675227</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>22.44443305</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.97938422</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Rb(0) 5s1</Valence-Configuration>
            <pp_energy>-0.13958123</pp_energy>
            <ae_energy>-0.13960396</ae_energy>
            <diff>0.00002273</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(+) 4d1</Valence-Configuration>
            <pp_energy>-0.05959499</pp_energy>
            <ae_energy>-0.05977323</ae_energy>
            <diff>0.00017824</diff>
            <pp_excitation_energy_eV>2.1767</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.1724</ae_excitation_energy_eV>
            <diff_eV>0.0042</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 4f1</Valence-Configuration>
            <pp_energy>-0.03125373</pp_energy>
            <ae_energy>-0.03125730</ae_energy>
            <diff>0.00000357</diff>
            <pp_excitation_energy_eV>2.9479</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.9484</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(+) 5d1</Valence-Configuration>
            <pp_energy>-0.03400763</pp_energy>
            <ae_energy>-0.03377522</ae_energy>
            <diff>-0.00023241</diff>
            <pp_excitation_energy_eV>2.8730</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.8799</ae_excitation_energy_eV>
            <diff_eV>-0.0069</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 5f1</Valence-Configuration>
            <pp_energy>-0.02000319</pp_energy>
            <ae_energy>-0.02000608</ae_energy>
            <diff>0.00000289</diff>
            <pp_excitation_energy_eV>3.2541</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.2546</ae_excitation_energy_eV>
            <diff_eV>-0.0005</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(+) 5p1</Valence-Configuration>
            <pp_energy>-0.09032360</pp_energy>
            <ae_energy>-0.09026677</ae_energy>
            <diff>-0.00005683</diff>
            <pp_excitation_energy_eV>1.3405</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.3426</ae_excitation_energy_eV>
            <diff_eV>-0.0022</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 6p1</Valence-Configuration>
            <pp_energy>-0.04357375</pp_energy>
            <ae_energy>-0.04369605</ae_energy>
            <diff>0.00012230</diff>
            <pp_excitation_energy_eV>2.6127</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6100</ae_excitation_energy_eV>
            <diff_eV>0.0027</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 6s1</Valence-Configuration>
            <pp_energy>-0.05877527</pp_energy>
            <ae_energy>-0.05870880</ae_energy>
            <diff>-0.00006647</diff>
            <pp_excitation_energy_eV>2.1990</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.2014</ae_excitation_energy_eV>
            <diff_eV>-0.0024</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 7p1</Valence-Configuration>
            <pp_energy>-0.02582508</pp_energy>
            <ae_energy>-0.02590707</ae_energy>
            <diff>0.00008199</diff>
            <pp_excitation_energy_eV>3.0957</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.0940</ae_excitation_energy_eV>
            <diff_eV>0.0016</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rb(0) 7s1</Valence-Configuration>
            <pp_energy>-0.03246465</pp_energy>
            <ae_energy>-0.03243804</ae_energy>
            <diff>-0.00002661</diff>
            <pp_excitation_energy_eV>2.9150</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.9163</ae_excitation_energy_eV>
            <diff_eV>-0.0013</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.139568</HF-Energy>
            <CCSD_T_Energy>-0.139568</CCSD_T_Energy>
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                <Basis-term Exp="0.036041" Coeff="0.682975"/>
                <Basis-term Exp="0.082088" Coeff="-0.024815"/>
                <Basis-term Exp="0.186966" Coeff="-0.191050"/>
                <Basis-term Exp="0.425839" Coeff="-0.214531"/>
                <Basis-term Exp="0.969902" Coeff="0.147399"/>
                <Basis-term Exp="2.209071" Coeff="-0.038358"/>
                <Basis-term Exp="5.031431" Coeff="0.007363"/>
                <Basis-term Exp="11.459706" Coeff="-0.001094"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.017125" Coeff="1.000000"/>
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                <Basis-term Exp="0.009962" Coeff="0.130254"/>
                <Basis-term Exp="0.023857" Coeff="0.223104"/>
                <Basis-term Exp="0.057128" Coeff="-0.295955"/>
                <Basis-term Exp="0.136803" Coeff="0.122174"/>
                <Basis-term Exp="0.327596" Coeff="0.000501"/>
                <Basis-term Exp="0.784480" Coeff="-0.005930"/>
                <Basis-term Exp="1.878563" Coeff="0.001091"/>
                <Basis-term Exp="4.498517" Coeff="-0.000097"/>
                <Basis-term Exp="10.772413" Coeff="-0.000002"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.014140" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.037953" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.139568</HF-Energy>
            <CCSD_T_Energy>-0.139568</CCSD_T_Energy>
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                <Basis-term Exp="0.036041" Coeff="0.682975"/>
                <Basis-term Exp="0.082088" Coeff="-0.024815"/>
                <Basis-term Exp="0.186966" Coeff="-0.191050"/>
                <Basis-term Exp="0.425839" Coeff="-0.214531"/>
                <Basis-term Exp="0.969902" Coeff="0.147399"/>
                <Basis-term Exp="2.209071" Coeff="-0.038358"/>
                <Basis-term Exp="5.031431" Coeff="0.007363"/>
                <Basis-term Exp="11.459706" Coeff="-0.001094"/>
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                <Basis-term Exp="0.023857" Coeff="0.223104"/>
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                <Basis-term Exp="0.784480" Coeff="-0.005930"/>
                <Basis-term Exp="1.878563" Coeff="0.001091"/>
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    </Pseudopotential>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Strontium</Name>
        <Atomic_number>38</Atomic_number>
        <Number_of_replaced_protons>36</Number_of_replaced_protons>
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                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.38393876</Exp>
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                <Coeff>8.76787753</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.19649834</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-14.25524313</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.98991497</Exp>
            </Local_component>
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                <Coeff>146.87160520</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.28683494</Exp>
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            </Non-local_component>
            <Non-local_component>
                <Coeff>140.02622842</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.95674483</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>24.44548775</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.94831654</Exp>
                <Proj>2</Proj>
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        </Gaussian_expansion>
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        <Fit-data>
            <Valence-Configuration>Sr(+) 4d1</Valence-Configuration>
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            <ae_energy>-0.31151456</ae_energy>
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            <ae_excitation_energy_eV>6.7115</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Sr(+) 5p1</Valence-Configuration>
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            <ae_energy>-0.28279725</ae_energy>
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            <ae_excitation_energy_eV>7.4930</ae_excitation_energy_eV>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Sr(+) 5s1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_4d1</Valence-Configuration>
            <pp_energy>-0.47982232</pp_energy>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_5f1</Valence-Configuration>
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        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_5p1</Valence-Configuration>
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            <ae_excitation_energy_eV>1.5329</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Sr(0) 5s1_6p1</Valence-Configuration>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
            <Valence-Configuration>Sr(+) 4f</Valence-Configuration>
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            <ae_excitation_energy_eV>11.7733</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Sr(+) 5f</Valence-Configuration>
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            <ae_excitation_energy_eV>13.0006</ae_excitation_energy_eV>
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    <Pseudopotential symbol="In">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Indium</Name>
        <Atomic_number>49</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>3</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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            <Local_component>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>18.7265</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>In(+) 5s2</Valence-Configuration>
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            <ae_excitation_energy_eV>5.1262</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_excitation_energy_eV>4.2752</ae_excitation_energy_eV>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>2.5759</ae_excitation_energy_eV>
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        <Fit-data>
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        <Fit-data>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Tin</Name>
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                <Basis-term Exp="10.885303" Coeff="0.009333"/>
                <Basis-term Exp="22.937872" Coeff="-0.001298"/>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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        <Fit-data>
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            <ae_excitation_energy_eV>16.5924</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_energy>-4.94196946</ae_energy>
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            <ae_excitation_energy_eV>7.6145</ae_excitation_energy_eV>
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        <Fit-data>
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        <Fit-data>
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            <ae_energy>-5.25668664</ae_energy>
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            <ae_excitation_energy_eV>-0.9500</ae_excitation_energy_eV>
            <diff_eV>-0.0061</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Sb(++) 5s2_6d1</Valence-Configuration>
            <pp_energy>-3.75653894</pp_energy>
            <ae_energy>-3.75699848</ae_energy>
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            <ae_excitation_energy_eV>39.8612</ae_excitation_energy_eV>
            <diff_eV>0.0107</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Sb(0) 5s2_5p2_5f1</Valence-Configuration>
            <pp_energy>-4.96207703</pp_energy>
            <ae_energy>-4.96200081</ae_energy>
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            <ae_excitation_energy_eV>7.0694</ae_excitation_energy_eV>
            <diff_eV>-0.0039</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Sb(+) 5s2_5p1_5f1</Valence-Configuration>
            <pp_energy>-4.45796017</pp_energy>
            <ae_energy>-4.45778951</ae_energy>
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            <ae_excitation_energy_eV>20.7905</ae_excitation_energy_eV>
            <diff_eV>-0.0064</diff_eV>
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            <ae_excitation_energy_eV>10.6803</ae_excitation_energy_eV>
            <diff_eV>-0.0031</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Xe(0) 5s2_5p5_4f1</Valence-Configuration>
            <pp_energy>-14.87954951</pp_energy>
            <ae_energy>-14.87956601</ae_energy>
            <diff>0.00001650</diff>
            <pp_excitation_energy_eV>10.7910</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.7942</ae_excitation_energy_eV>
            <diff_eV>-0.0032</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-15.276046</HF-Energy>
            <CCSD_T_Energy>-15.367146</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.102640" Coeff="0.191464"/>
                <Basis-term Exp="0.213839" Coeff="0.622770"/>
                <Basis-term Exp="0.445507" Coeff="0.534309"/>
                <Basis-term Exp="0.928158" Coeff="-0.198001"/>
                <Basis-term Exp="1.933703" Coeff="-0.566409"/>
                <Basis-term Exp="4.028632" Coeff="0.286498"/>
                <Basis-term Exp="8.393159" Coeff="-0.056363"/>
                <Basis-term Exp="17.486112" Coeff="0.008649"/>
                <Basis-term Exp="36.430159" Coeff="-0.001133"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.476026" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.064650" Coeff="0.098971"/>
                <Basis-term Exp="0.128837" Coeff="0.311502"/>
                <Basis-term Exp="0.256753" Coeff="0.460882"/>
                <Basis-term Exp="0.511669" Coeff="0.309078"/>
                <Basis-term Exp="1.019678" Coeff="-0.040260"/>
                <Basis-term Exp="2.032062" Coeff="-0.202851"/>
                <Basis-term Exp="4.049587" Coeff="0.067000"/>
                <Basis-term Exp="8.070204" Coeff="-0.008468"/>
                <Basis-term Exp="16.082675" Coeff="0.000710"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.404825" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.299432" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-15.276046</HF-Energy>
            <CCSD_T_Energy>-15.445559</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.102640" Coeff="0.191464"/>
                <Basis-term Exp="0.213839" Coeff="0.622770"/>
                <Basis-term Exp="0.445507" Coeff="0.534309"/>
                <Basis-term Exp="0.928158" Coeff="-0.198001"/>
                <Basis-term Exp="1.933703" Coeff="-0.566409"/>
                <Basis-term Exp="4.028632" Coeff="0.286498"/>
                <Basis-term Exp="8.393159" Coeff="-0.056363"/>
                <Basis-term Exp="17.486112" Coeff="0.008649"/>
                <Basis-term Exp="36.430159" Coeff="-0.001133"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.141271" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.525354" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.064650" Coeff="0.098971"/>
                <Basis-term Exp="0.128837" Coeff="0.311502"/>
                <Basis-term Exp="0.256753" Coeff="0.460882"/>
                <Basis-term Exp="0.511669" Coeff="0.309078"/>
                <Basis-term Exp="1.019678" Coeff="-0.040260"/>
                <Basis-term Exp="2.032062" Coeff="-0.202851"/>
                <Basis-term Exp="4.049587" Coeff="0.067000"/>
                <Basis-term Exp="8.070204" Coeff="-0.008468"/>
                <Basis-term Exp="16.082675" Coeff="0.000710"/>
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                <Basis-term Exp="0.129211" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.655418" Coeff="1.000000"/>
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                <Basis-term Exp="0.226214" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.397375" Coeff="1.000000"/>
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                <Basis-term Exp="0.496836" Coeff="1.000000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Cs">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Cesium</Name>
        <Atomic_number>55</Atomic_number>
        <Number_of_replaced_protons>54</Number_of_replaced_protons>
        <Effective_core_charge>1</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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            <Local_component>
                <Coeff>1.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.56591654</Exp>
            </Local_component>
            <Local_component>
                <Coeff>4.56591654</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.44071226</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-10.05901330</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.53597632</Exp>
            </Local_component>
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                <Coeff>80.60678398</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.75497262</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>38.41951903</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.45697820</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>34.36421109</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.21638889</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Cs(0) 6s1</Valence-Configuration>
            <pp_energy>-0.12769165</pp_energy>
            <ae_energy>-0.12772551</ae_energy>
            <diff>0.00003386</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(+) 5d1</Valence-Configuration>
            <pp_energy>-0.06458623</pp_energy>
            <ae_energy>-0.06482216</ae_energy>
            <diff>0.00023593</diff>
            <pp_excitation_energy_eV>1.7173</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.7118</ae_excitation_energy_eV>
            <diff_eV>0.0055</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 4f1</Valence-Configuration>
            <pp_energy>-0.03135938</pp_energy>
            <ae_energy>-0.03127338</ae_energy>
            <diff>-0.00008600</diff>
            <pp_excitation_energy_eV>2.6215</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6248</ae_excitation_energy_eV>
            <diff_eV>-0.0033</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(+) 6d1</Valence-Configuration>
            <pp_energy>-0.03659825</pp_energy>
            <ae_energy>-0.03616604</ae_energy>
            <diff>-0.00043221</diff>
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            <ae_excitation_energy_eV>2.4916</ae_excitation_energy_eV>
            <diff_eV>-0.0127</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 5f1</Valence-Configuration>
            <pp_energy>-0.02010958</pp_energy>
            <ae_energy>-0.02001958</ae_energy>
            <diff>-0.00009000</diff>
            <pp_excitation_energy_eV>2.9276</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.9310</ae_excitation_energy_eV>
            <diff_eV>-0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(+) 6p1</Valence-Configuration>
            <pp_energy>-0.08442338</pp_energy>
            <ae_energy>-0.08436610</ae_energy>
            <diff>-0.00005728</diff>
            <pp_excitation_energy_eV>1.1775</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.1799</ae_excitation_energy_eV>
            <diff_eV>-0.0025</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 7p1</Valence-Configuration>
            <pp_energy>-0.04145571</pp_energy>
            <ae_energy>-0.04157288</ae_energy>
            <diff>0.00011717</diff>
            <pp_excitation_energy_eV>2.3467</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.3445</ae_excitation_energy_eV>
            <diff_eV>0.0023</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 7s1</Valence-Configuration>
            <pp_energy>-0.05529079</pp_energy>
            <ae_energy>-0.05519535</ae_energy>
            <diff>-0.00009544</diff>
            <pp_excitation_energy_eV>1.9703</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>1.9738</ae_excitation_energy_eV>
            <diff_eV>-0.0035</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 8p1</Valence-Configuration>
            <pp_energy>-0.02482924</pp_energy>
            <ae_energy>-0.02490955</ae_energy>
            <diff>0.00008031</diff>
            <pp_excitation_energy_eV>2.7992</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.7979</ae_excitation_energy_eV>
            <diff_eV>0.0013</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Cs(0) 8s1</Valence-Configuration>
            <pp_energy>-0.03099189</pp_energy>
            <ae_energy>-0.03095078</ae_energy>
            <diff>-0.00004111</diff>
            <pp_excitation_energy_eV>2.6315</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>2.6335</ae_excitation_energy_eV>
            <diff_eV>-0.0020</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-0.127674</HF-Energy>
            <CCSD_T_Energy>-0.127674</CCSD_T_Energy>
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                <Basis-term Exp="0.025922" Coeff="0.824883"/>
                <Basis-term Exp="0.058728" Coeff="0.058011"/>
                <Basis-term Exp="0.133054" Coeff="-0.209752"/>
                <Basis-term Exp="0.301446" Coeff="-0.290149"/>
                <Basis-term Exp="0.682952" Coeff="0.194247"/>
                <Basis-term Exp="1.547285" Coeff="-0.052400"/>
                <Basis-term Exp="3.505507" Coeff="0.010597"/>
                <Basis-term Exp="7.942027" Coeff="-0.001633"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.031425" Coeff="1.000000"/>
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                <Basis-term Exp="0.008763" Coeff="0.107173"/>
                <Basis-term Exp="0.019961" Coeff="0.250585"/>
                <Basis-term Exp="0.045467" Coeff="-0.348843"/>
                <Basis-term Exp="0.103563" Coeff="0.160806"/>
                <Basis-term Exp="0.235895" Coeff="-0.011956"/>
                <Basis-term Exp="0.537318" Coeff="-0.001447"/>
                <Basis-term Exp="1.223896" Coeff="-0.000973"/>
                <Basis-term Exp="2.787774" Coeff="0.000658"/>
                <Basis-term Exp="6.349954" Coeff="-0.000179"/>
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            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.187114" Coeff="1.000000"/>
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                <Basis-term Exp="0.105800" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-0.127674</HF-Energy>
            <CCSD_T_Energy>-0.127674</CCSD_T_Energy>
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                <Basis-term Exp="0.025922" Coeff="0.824883"/>
                <Basis-term Exp="0.058728" Coeff="0.058011"/>
                <Basis-term Exp="0.133054" Coeff="-0.209752"/>
                <Basis-term Exp="0.301446" Coeff="-0.290149"/>
                <Basis-term Exp="0.682952" Coeff="0.194247"/>
                <Basis-term Exp="1.547285" Coeff="-0.052400"/>
                <Basis-term Exp="3.505507" Coeff="0.010597"/>
                <Basis-term Exp="7.942027" Coeff="-0.001633"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.030554" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.113847" Coeff="1.000000"/>
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            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.008763" Coeff="0.107173"/>
                <Basis-term Exp="0.019961" Coeff="0.250585"/>
                <Basis-term Exp="0.045467" Coeff="-0.348843"/>
                <Basis-term Exp="0.103563" Coeff="0.160806"/>
                <Basis-term Exp="0.235895" Coeff="-0.011956"/>
                <Basis-term Exp="0.537318" Coeff="-0.001447"/>
                <Basis-term Exp="1.223896" Coeff="-0.000973"/>
                <Basis-term Exp="2.787774" Coeff="0.000658"/>
                <Basis-term Exp="6.349954" Coeff="-0.000179"/>
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                <Basis-term Exp="0.014390" Coeff="1.000000"/>
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            <Contraction nterms="1" Angular_momentum="p">
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            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.241832" Coeff="1.000000"/>
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                <Basis-term Exp="0.180414" Coeff="1.000000"/>
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        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Ba">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Barium</Name>
        <Atomic_number>56</Atomic_number>
        <Number_of_replaced_protons>54</Number_of_replaced_protons>
        <Effective_core_charge>2</Effective_core_charge>
        <Number_of_projectors>3</Number_of_projectors>
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            <Local_component>
                <Coeff>2.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>4.56523866</Exp>
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            <Local_component>
                <Coeff>9.13047731</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.44590138</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-11.09995006</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.73875795</Exp>
            </Local_component>
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                <Coeff>84.60641087</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.87685449</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>42.41929187</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>0.55569714</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>35.35527943</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.68654278</Exp>
                <Proj>2</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s2</Valence-Configuration>
            <pp_energy>-0.50141093</pp_energy>
            <ae_energy>-0.50132490</ae_energy>
            <diff>-0.00008603</diff>
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            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 5d1</Valence-Configuration>
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            <ae_energy>-0.31447166</ae_energy>
            <diff>-0.00076247</diff>
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            <ae_excitation_energy_eV>5.0849</ae_excitation_energy_eV>
            <diff_eV>-0.0184</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 6p1</Valence-Configuration>
            <pp_energy>-0.25578576</pp_energy>
            <ae_energy>-0.25661553</ae_energy>
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            <pp_excitation_energy_eV>6.6842</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>6.6593</ae_excitation_energy_eV>
            <diff_eV>0.0249</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 6p2</Valence-Configuration>
            <pp_energy>-0.36952298</pp_energy>
            <ae_energy>-0.36941821</ae_energy>
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            <ae_excitation_energy_eV>3.5896</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(+) 6s1</Valence-Configuration>
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            <ae_energy>-0.34408096</ae_energy>
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            <ae_excitation_energy_eV>4.2791</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(+) 4f1</Valence-Configuration>
            <pp_energy>-0.12866244</pp_energy>
            <ae_energy>-0.12864315</ae_energy>
            <diff>-0.00001929</diff>
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            <ae_excitation_energy_eV>10.1418</ae_excitation_energy_eV>
            <diff_eV>0.0018</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(+) 6s1_5d1</Valence-Configuration>
            <pp_energy>-0.46127866</pp_energy>
            <ae_energy>-0.46230843</ae_energy>
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            <ae_excitation_energy_eV>1.0618</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 5f1</Valence-Configuration>
            <pp_energy>-0.08386232</pp_energy>
            <ae_energy>-0.08376070</ae_energy>
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            <ae_excitation_energy_eV>11.3632</ae_excitation_energy_eV>
            <diff_eV>-0.0004</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_6p1</Valence-Configuration>
            <pp_energy>-0.45426539</pp_energy>
            <ae_energy>-0.45316915</ae_energy>
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            <ae_excitation_energy_eV>1.3105</ae_excitation_energy_eV>
            <diff_eV>-0.0275</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_7p1</Valence-Configuration>
            <pp_energy>-0.39087338</pp_energy>
            <ae_energy>-0.39086047</ae_energy>
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            <ae_excitation_energy_eV>3.0061</ae_excitation_energy_eV>
            <diff_eV>0.0020</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 7s1</Valence-Configuration>
            <pp_energy>-0.16752022</pp_energy>
            <ae_energy>-0.16794459</ae_energy>
            <diff>0.00042437</diff>
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            <ae_excitation_energy_eV>9.0723</ae_excitation_energy_eV>
            <diff_eV>0.0139</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 7s2</Valence-Configuration>
            <pp_energy>-0.24236892</pp_energy>
            <ae_energy>-0.24281539</ae_energy>
            <diff>0.00044647</diff>
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            <ae_excitation_energy_eV>7.0348</ae_excitation_energy_eV>
            <diff_eV>0.0145</diff_eV>
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        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_4f1</Valence-Configuration>
            <pp_energy>-0.37550284</pp_energy>
            <ae_energy>-0.37553912</ae_energy>
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            <pp_excitation_energy_eV>3.4263</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.4230</ae_excitation_energy_eV>
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        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Ba(0) 6s1_5f1</Valence-Configuration>
            <pp_energy>-0.36420765</pp_energy>
            <ae_energy>-0.36424371</ae_energy>
            <diff>0.00003606</diff>
            <pp_excitation_energy_eV>3.7337</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>3.7304</ae_excitation_energy_eV>
            <diff_eV>0.0033</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
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            <CCSD_T_Energy>-1.675304</CCSD_T_Energy>
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                <Basis-term Exp="0.061991" Coeff="0.149294"/>
                <Basis-term Exp="0.142589" Coeff="0.000545"/>
                <Basis-term Exp="0.327978" Coeff="-0.296677"/>
                <Basis-term Exp="0.754402" Coeff="0.159361"/>
                <Basis-term Exp="1.735248" Coeff="-0.038868"/>
                <Basis-term Exp="3.991352" Coeff="0.007982"/>
                <Basis-term Exp="9.180759" Coeff="-0.001801"/>
                <Basis-term Exp="21.117236" Coeff="0.000323"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.074407" Coeff="1.000000"/>
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                <Basis-term Exp="0.004072" Coeff="0.001465"/>
                <Basis-term Exp="0.009364" Coeff="-0.008152"/>
                <Basis-term Exp="0.021535" Coeff="0.082879"/>
                <Basis-term Exp="0.049525" Coeff="0.134238"/>
                <Basis-term Exp="0.113895" Coeff="0.044910"/>
                <Basis-term Exp="0.261930" Coeff="-0.204506"/>
                <Basis-term Exp="0.602371" Coeff="0.071512"/>
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        <Basis-set name="vtz">
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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            <ae_excitation_energy_eV>48.0252</ae_excitation_energy_eV>
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        <Fit-data>
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            <ae_energy>-1.16066447</ae_energy>
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            <ae_excitation_energy_eV>19.8435</ae_excitation_energy_eV>
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        <Fit-data>
            <Valence-Configuration>Tl(+) 6s1_6f1</Valence-Configuration>
            <pp_energy>-1.11583736</pp_energy>
            <ae_energy>-1.11543557</ae_energy>
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            <ae_excitation_energy_eV>21.0743</ae_excitation_energy_eV>
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            <ae_energy>-2.66827277</ae_energy>
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            <ae_excitation_energy_eV>16.9178</ae_excitation_energy_eV>
            <diff_eV>0.0034</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(+) 6s2_6p1</Valence-Configuration>
            <pp_energy>-3.06775500</pp_energy>
            <ae_energy>-3.06779285</ae_energy>
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            <ae_excitation_energy_eV>6.0456</ae_excitation_energy_eV>
            <diff_eV>-0.0058</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(0) 6s2_6p1_5f1</Valence-Configuration>
            <pp_energy>-3.09903985</pp_energy>
            <ae_energy>-3.09908476</ae_energy>
            <diff>0.00004491</diff>
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            <ae_excitation_energy_eV>5.1941</ae_excitation_energy_eV>
            <diff_eV>-0.0056</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(0) 6s2_6p1_6f1</Valence-Configuration>
            <pp_energy>-3.08778285</pp_energy>
            <ae_energy>-3.08782684</ae_energy>
            <diff>0.00004399</diff>
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            <ae_excitation_energy_eV>5.5004</ae_excitation_energy_eV>
            <diff_eV>-0.0056</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(-) 6s2_6p3</Valence-Configuration>
            <pp_energy>-3.29773509</pp_energy>
            <ae_energy>-3.29743804</ae_energy>
            <diff>-0.00029705</diff>
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            <ae_excitation_energy_eV>-0.2037</ae_excitation_energy_eV>
            <diff_eV>-0.0149</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(+) 6s2_7d1</Valence-Configuration>
            <pp_energy>-2.70620111</pp_energy>
            <ae_energy>-2.70629864</ae_energy>
            <diff>0.00009753</diff>
            <pp_excitation_energy_eV>15.8789</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>15.8830</ae_excitation_energy_eV>
            <diff_eV>-0.0041</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(++) 6s2</Valence-Configuration>
            <pp_energy>-2.58767794</pp_energy>
            <ae_energy>-2.58716601</ae_energy>
            <diff>-0.00051193</diff>
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            <ae_excitation_energy_eV>19.1250</ae_excitation_energy_eV>
            <diff_eV>-0.0207</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Pb(+) 6s2_6g1</Valence-Configuration>
            <pp_energy>-2.64324781</pp_energy>
            <ae_energy>-2.64273395</ae_energy>
            <diff>-0.00051386</diff>
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            <ae_excitation_energy_eV>17.6128</ae_excitation_energy_eV>
            <diff_eV>-0.0208</diff_eV>
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            <HF-Energy>-3.307080</HF-Energy>
            <CCSD_T_Energy>-3.347796</CCSD_T_Energy>
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                <Basis-term Exp="0.147087" Coeff="0.571155"/>
                <Basis-term Exp="0.292431" Coeff="0.374051"/>
                <Basis-term Exp="0.581400" Coeff="0.124749"/>
                <Basis-term Exp="1.155914" Coeff="-1.112721"/>
                <Basis-term Exp="2.298139" Coeff="0.681231"/>
                <Basis-term Exp="4.569061" Coeff="-0.191716"/>
                <Basis-term Exp="9.084013" Coeff="0.037806"/>
                <Basis-term Exp="18.060446" Coeff="-0.005225"/>
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            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.027053" Coeff="1.000000"/>
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                <Basis-term Exp="0.036515" Coeff="0.171402"/>
                <Basis-term Exp="0.072248" Coeff="0.355473"/>
                <Basis-term Exp="0.142946" Coeff="0.438265"/>
                <Basis-term Exp="0.282828" Coeff="0.182315"/>
                <Basis-term Exp="0.559594" Coeff="0.038526"/>
                <Basis-term Exp="1.107191" Coeff="-0.295227"/>
                <Basis-term Exp="2.190647" Coeff="0.129708"/>
                <Basis-term Exp="4.334333" Coeff="-0.025877"/>
                <Basis-term Exp="8.575748" Coeff="0.003106"/>
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                <Basis-term Exp="0.050333" Coeff="1.000000"/>
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                <Basis-term Exp="0.143903" Coeff="1.000000"/>
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        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-3.307077</HF-Energy>
            <CCSD_T_Energy>-3.359866</CCSD_T_Energy>
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                <Basis-term Exp="0.147087" Coeff="0.571155"/>
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                <Basis-term Exp="0.581400" Coeff="0.124749"/>
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                <Basis-term Exp="2.298139" Coeff="0.681231"/>
                <Basis-term Exp="4.569061" Coeff="-0.191716"/>
                <Basis-term Exp="9.084013" Coeff="0.037806"/>
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            <Contraction nterms="1" Angular_momentum="s">
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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        <Fit-data>
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        <Fit-data>
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        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
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            <ae_energy>-7.69776376</ae_energy>
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                <Basis-term Exp="0.098494" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.251072" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.812390" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.303469" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>
    <Pseudopotential symbol="Rn">
        <Reference>M. Burkatzki, C. Filippi and M. Dolg</Reference>
        <Name>Radon</Name>
        <Atomic_number>86</Atomic_number>
        <Number_of_replaced_protons>78</Number_of_replaced_protons>
        <Effective_core_charge>8</Effective_core_charge>
        <Number_of_projectors>4</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>8.00000000</Coeff>
                <r_to_n>-1</r_to_n>
                <Exp>1.09138091</Exp>
            </Local_component>
            <Local_component>
                <Coeff>8.73104728</Coeff>
                <r_to_n>1</r_to_n>
                <Exp>3.03187023</Exp>
            </Local_component>
            <Local_component>
                <Coeff>-29.28994938</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.65026568</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>128.63606138</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.92260183</Exp>
                <Proj>0</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>119.39674828</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.42144059</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>80.33096401</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.49781359</Exp>
                <Proj>2</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>80.58961959</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.47976575</Exp>
                <Proj>3</Proj>
            </Non-local_component>
        </Gaussian_expansion>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p6</Valence-Configuration>
            <pp_energy>-14.62433692</pp_energy>
            <ae_energy>-14.62434180</ae_energy>
            <diff>0.00000488</diff>
            <pp_excitation_energy_eV>0.0000</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>0.0000</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(+) 6s2_6p5</Valence-Configuration>
            <pp_energy>-14.22431798</pp_energy>
            <ae_energy>-14.22429825</ae_energy>
            <diff>-0.00001973</diff>
            <pp_excitation_energy_eV>10.8858</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.8864</ae_excitation_energy_eV>
            <diff_eV>-0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(++) 6s2_6p4</Valence-Configuration>
            <pp_energy>-13.50685288</pp_energy>
            <ae_energy>-13.50685727</ae_energy>
            <diff>0.00000439</diff>
            <pp_excitation_energy_eV>30.4102</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>30.4102</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_7s1</Valence-Configuration>
            <pp_energy>-14.35112430</pp_energy>
            <ae_energy>-14.35112867</ae_energy>
            <diff>0.00000437</diff>
            <pp_excitation_energy_eV>7.4350</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>7.4350</ae_excitation_energy_eV>
            <diff_eV>0.0000</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_8s1</Valence-Configuration>
            <pp_energy>-14.27896164</pp_energy>
            <ae_energy>-14.27894356</ae_energy>
            <diff>-0.00001808</diff>
            <pp_excitation_energy_eV>9.3987</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.3994</ae_excitation_energy_eV>
            <diff_eV>-0.0006</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_7p1</Valence-Configuration>
            <pp_energy>-14.30397758</pp_energy>
            <ae_energy>-14.30400679</ae_energy>
            <diff>0.00002921</diff>
            <pp_excitation_energy_eV>8.7180</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>8.7173</ae_excitation_energy_eV>
            <diff_eV>0.0007</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_8p1</Valence-Configuration>
            <pp_energy>-14.26418593</pp_energy>
            <ae_energy>-14.26418378</ae_energy>
            <diff>-0.00000215</diff>
            <pp_excitation_energy_eV>9.8008</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.8010</ae_excitation_energy_eV>
            <diff_eV>-0.0002</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_6d1</Valence-Configuration>
            <pp_energy>-14.28678525</pp_energy>
            <ae_energy>-14.28677785</ae_energy>
            <diff>-0.00000740</diff>
            <pp_excitation_energy_eV>9.1858</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.1862</ae_excitation_energy_eV>
            <diff_eV>-0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_7d1</Valence-Configuration>
            <pp_energy>-14.25903586</pp_energy>
            <ae_energy>-14.25905119</ae_energy>
            <diff>0.00001533</diff>
            <pp_excitation_energy_eV>9.9410</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>9.9407</ae_excitation_energy_eV>
            <diff_eV>0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_5f1</Valence-Configuration>
            <pp_energy>-14.25559261</pp_energy>
            <ae_energy>-14.25558820</ae_energy>
            <diff>-0.00000441</diff>
            <pp_excitation_energy_eV>10.0347</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.0349</ae_excitation_energy_eV>
            <diff_eV>-0.0003</diff_eV>
        </Fit-data>
        <Fit-data>
            <Valence-Configuration>Rn(0) 6s2_6p5_6f1</Valence-Configuration>
            <pp_energy>-14.24433802</pp_energy>
            <ae_energy>-14.24433159</ae_energy>
            <diff>-0.00000643</diff>
            <pp_excitation_energy_eV>10.3409</pp_excitation_energy_eV>
            <ae_excitation_energy_eV>10.3413</ae_excitation_energy_eV>
            <diff_eV>-0.0003</diff_eV>
        </Fit-data>
        <Basis-set name="vdz">
            <HF-Energy>-14.624183</HF-Energy>
            <CCSD_T_Energy>-14.692789</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.107979" Coeff="0.206817"/>
                <Basis-term Exp="0.216651" Coeff="0.608890"/>
                <Basis-term Exp="0.434692" Coeff="0.544015"/>
                <Basis-term Exp="0.872173" Coeff="-0.082252"/>
                <Basis-term Exp="1.749941" Coeff="-0.878709"/>
                <Basis-term Exp="3.511108" Coeff="0.506465"/>
                <Basis-term Exp="7.044740" Coeff="-0.124315"/>
                <Basis-term Exp="14.134673" Coeff="0.021988"/>
                <Basis-term Exp="28.360021" Coeff="-0.002930"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.459987" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.061896" Coeff="0.115991"/>
                <Basis-term Exp="0.119480" Coeff="0.305963"/>
                <Basis-term Exp="0.230636" Coeff="0.465939"/>
                <Basis-term Exp="0.445207" Coeff="0.298902"/>
                <Basis-term Exp="0.859401" Coeff="-0.018422"/>
                <Basis-term Exp="1.658936" Coeff="-0.304231"/>
                <Basis-term Exp="3.202311" Coeff="0.129646"/>
                <Basis-term Exp="6.181551" Coeff="-0.022935"/>
                <Basis-term Exp="11.932499" Coeff="0.002383"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.365679" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.226604" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
        <Basis-set name="vtz">
            <HF-Energy>-14.624183</HF-Energy>
            <CCSD_T_Energy>-14.758992</CCSD_T_Energy>
            <Contraction nterms="9" Angular_momentum="s">
                <Basis-term Exp="0.107979" Coeff="0.206817"/>
                <Basis-term Exp="0.216651" Coeff="0.608890"/>
                <Basis-term Exp="0.434692" Coeff="0.544015"/>
                <Basis-term Exp="0.872173" Coeff="-0.082252"/>
                <Basis-term Exp="1.749941" Coeff="-0.878709"/>
                <Basis-term Exp="3.511108" Coeff="0.506465"/>
                <Basis-term Exp="7.044740" Coeff="-0.124315"/>
                <Basis-term Exp="14.134673" Coeff="0.021988"/>
                <Basis-term Exp="28.360021" Coeff="-0.002930"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.139908" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="s">
                <Basis-term Exp="0.407257" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="9" Angular_momentum="p">
                <Basis-term Exp="0.061896" Coeff="0.115991"/>
                <Basis-term Exp="0.119480" Coeff="0.305963"/>
                <Basis-term Exp="0.230636" Coeff="0.465939"/>
                <Basis-term Exp="0.445207" Coeff="0.298902"/>
                <Basis-term Exp="0.859401" Coeff="-0.018422"/>
                <Basis-term Exp="1.658936" Coeff="-0.304231"/>
                <Basis-term Exp="3.202311" Coeff="0.129646"/>
                <Basis-term Exp="6.181551" Coeff="-0.022935"/>
                <Basis-term Exp="11.932499" Coeff="0.002383"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.571486" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="p">
                <Basis-term Exp="0.116353" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.282444" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="d">
                <Basis-term Exp="0.826899" Coeff="1.000000"/>
            </Contraction>
            <Contraction nterms="1" Angular_momentum="f">
                <Basis-term Exp="0.343560" Coeff="1.000000"/>
            </Contraction>
        </Basis-set>
    </Pseudopotential>


    <Pseudopotential symbol="La">
      <Reference>M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 85, 441 (1993)</Reference>
        <Name>Lanthanum</Name>
        <Atomic_number>57</Atomic_number>
        <Number_of_replaced_protons>46</Number_of_replaced_protons>
        <Effective_core_charge>11</Effective_core_charge>
        <Number_of_projectors>5</Number_of_projectors>
        <Gaussian_expansion>
            <Local_component>
                <Coeff>0.00000000</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>20.0</Exp>
            </Local_component>
            <Non-local_component>
                <Coeff>91.932177</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>3.3099</Exp>
                <Proj>0</Proj>
              </Non-local_component>
            <Non-local_component>
                <Coeff>-3.788764</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.655</Exp>
                <Proj>0</Proj>
              </Non-local_component>
            <Non-local_component>
                <Coeff>63.759486</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.836800</Exp>
                <Proj>1</Proj>
              </Non-local_component>
            <Non-local_component>
                <Coeff>-0.647958</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.4184</Exp>
                <Proj>1</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>36.116173</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>2.0213</Exp>
                <Proj>2</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>0.219114</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>1.0107</Exp>
                <Proj>2</Proj>
            </Non-local_component>
            <Non-local_component>
                <Coeff>-36.010016</Coeff>
                <r_to_n>0</r_to_n>
                <Exp>4.0286</Exp>
                <Proj>3</Proj>
            </Non-local_component>
        </Gaussian_expansion>
    
        <Basis-set name="vtz">
          <HF-Energy>0.0000</HF-Energy>
          <CCSD_T_Energy>0.0000</CCSD_T_Energy>

          <Contraction nterms="7" Angular_momentum="s">
            <Basis-term Exp="5.0873990" Coeff="-0.270557"/>
            <Basis-term Exp="4.2709780" Coeff="0.575610"/>
            <Basis-term Exp="1.9154580" Coeff="-0.924935"/>
            <Basis-term Exp="0.5255960" Coeff="0.870168"/>
            <Basis-term Exp="0.2634740" Coeff="0.518857"/>
            <Basis-term Exp="0.0488200" Coeff="0.036552"/>
            <Basis-term Exp="0.0228360" Coeff="-0.015445"/>
          </Contraction>
          <Contraction nterms="7" Angular_momentum="s">
            <Basis-term Exp="5.0873990" Coeff="-0.077504"/>
            <Basis-term Exp="4.2709780" Coeff="0.175965"/>
            <Basis-term Exp="1.9154580" Coeff="-0.325992"/>
            <Basis-term Exp="0.5255960" Coeff="0.400207"/>
            <Basis-term Exp="0.2634740" Coeff="0.365174"/>
            <Basis-term Exp="0.0488200" Coeff="-0.753554"/>
            <Basis-term Exp="0.0228360" Coeff="-0.436034"/>
          </Contraction>
          <Contraction nterms="6" Angular_momentum="p">
            <Basis-term Exp="3.0251610" Coeff="0.265718"/>
            <Basis-term Exp="2.3820950" Coeff="-0.484787"/>
            <Basis-term Exp="0.5844260" Coeff="0.610990"/>
            <Basis-term Exp="0.2603600" Coeff="0.506145"/>
            <Basis-term Exp="0.0833340" Coeff="0.065331"/>
            <Basis-term Exp="0.0302750" Coeff="-0.007016"/>
          </Contraction>
          <Contraction nterms="5" Angular_momentum="d">
            <Basis-term Exp="1.5768240" Coeff="-0.063136"/>
            <Basis-term Exp="0.5923900" Coeff="0.265607"/>
            <Basis-term Exp="0.2495000" Coeff="0.465330"/>
            <Basis-term Exp="0.1065130" Coeff="0.358341"/>
            <Basis-term Exp="0.0458310" Coeff="0.135219"/>
          </Contraction>
        </Basis-set>
      </Pseudopotential>
    </Root>