Subject: CSOV analyse

From: Maija Lahtela <[email-masked]>
Date: Fri, 20 Nov 1998 06:36:31 +0200

Dear CCL readers,

Does anyone know how to do CSOV energy decomposition
analysis that would provide the Pauli repulsion, the electrostatic
attraction, the effect of ligand polarization and the charge transfer
contribution ? The molecules are calculated with Gaussian 94.

Thanks in advance.
 
Maija Lahtela-Kakkonen
Researcher
CSC-Center for Scientific Computing
P.O.Box 405
FIN-02101 ESPOO FINLAND
TEL 358-9-4572079
FAX 358-9-4572302
E-MAIL [email-masked]