This suggests to me that the electronic states of the monomers are not correct. You should carefully examine your outputs for the problem cases and check those molecules with energies that are off to see if they are really in the state they should be.
Bert
Quote:Beatas Nov 18th 2:26 pmDear colleagues,
I calculate BSSE energy by using NWchem. There are some structures for which the values of energy interaction for two monomers in dimers are not phisical ( eg. 12451 kcal/mol) , in the second side, for the others dimers those calculating values are correct. I add example of input file for which result is not correct. Maybe somebody can help me, please!
Thanks in advice |