| 7:26:55 AM PST - Sun, Nov 18th 2012 |
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Dear 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
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