Department of Chemistry

 

Document Type

Article

Date of this Version

2009

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 131, 206101 (2009). Copyright © 2009 American Institute of Physics. Used by Permission

Abstract

The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth potential energy surfaces for the cavitation Gcav, dispersion Gdis, and repulsion Grep free energies in the polarizable continuum model (PCM). It is shown that FIXPVA can reproduce the standard GEPOL (Ref. 4) results to within 1 kcal/mol.

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