Update .param_gfnff.xtb to be consistent with internal parameters #1201
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Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: Igor S. Gerasimov <[email protected]>
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@Thomas3R, ping :) |
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@marcelmbn, could you please check this PR? |
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Thank you for noticing! I did not change the Ln parameters in the .param_gfnff.xtb file after the update for the lanthanides and adding the actinides. However, I guess you changed gfnff_param.f90 for debugging and need to reverse the changes before we can commit this. |
No, I made it for update in next time :) |
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#1103 brings inconsistency between internal parameters and parameters defined in
.param_gfnff.xtb@Thomas3R, which parameters are correct? In
.param_gfnff.xtbor in source code?