[molpro-user] Solvation energy and free energy variables

Soudakov Alexander souda at chem.psu.edu
Sun Dec 12 04:58:22 GMT 2010

Dear users,

I'm trying to automate the calculation of free energy differences using MOLPRO 2010.1. I have two questions:

(1) What MOLPRO variable contains the solvation energy (or total energy including dielectric contribution) after COSMO calculation?

(2) What MOLPRO variables contain the components of the total free energy after the frequency calculation?

Unfortunately, I wasn't able to find the answers in the User manual, so I would greatly appreciate any hints.


Alexander Soudackov
Research Assistant Professor
Department of Chemistry
Pennsylvania State University
104 Chemistry Bldg
University Park, PA 16802
Phone:	(814) 865-6441
Fax: 	(814) 863-5319
E-mail: souda at chem.psu.edu

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