Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model

Authors

Yali Wang, University of Nebraska-LincolnFollow
Hui Li, University of Nebraska - LincolnFollow

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 G_cav, dispersion G_dis, and repulsion G_rep free energies in the polarizable continuum model (PCM). It is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.