Published Research - Department of Chemistry

 

Date of this Version

11-2009

Document Type

Article

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 131, 206101 (2009); doi:10.1063/1.3268921 Copyright © 2009 American Institute of Physics. Used by permission.

Abstract

The fixed points with variable areas [FIXPVA] 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 results to within 1 kcal/mol.

Included in

Chemistry Commons

Share

COinS