PC GAMESS-related discussion club

bsse correction 2

Solntsev Pasha
solntsev@univ.kiev.ua

Hi.
I study week interaction between two molecules. Geometry optimization and full energy minimization ware performed and interaction energy was computed by formula delatE = E(AB)-E(A)-E(B). But it is very importent to include BSSE correction. The RYNTYP=MOROKUMA does not produce an accurate meaning of the interaction energy which adopt very small value (from morokuma decomposition) (I checked this on well known example from literature). Also, i can't use BSSE correction from Morokuma decomposition it self, because it is not a full Boys counterpoise correction and lead to very small value of E(BSSE) (compared with literature). Best solution for such kind of problem is to make Counterpoise Method (CP). But how can i make it in PC GAMESS? Many thanks.

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