Heterogeneous conductorlike solvation model

Authors

Hui Li, University of Nebraska - LincolnFollow
Dejun Si, University of Nebraska - Lincoln

Date of this Version

2009

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 131, 2009. Copyright © 2009 American Institute of Physics. Used by permission.

Abstract

A heterogeneous conductorlike solvation model (conductorlike screening model/conductorlike polarizable continuum model) that uses different local effective dielectrics for different portions of the solute cavity surface is implemented for quantum chemical Hartree–Fock and Kohn–Sham methods. A variational treatment is used to form the heterogeneous solvation operator, so a simple analytic expression of the energy gradients, which are vital for geometry optimization and molecular dynamics simulation, is derived and implemented. Using the new Fixed Points with Variable Areas surface tessellation scheme, continuous and smooth potential energy surfaces as well as analytic gradients are obtained for this heterogeneous model.