PNNL

Abstract

Methods are described to incorporate solvent reaction field effects into solute electronic structure calculations. Included are several old and new approaches based on approximate solutions of Poisson's equation through boundary element methods, wherein the solutions are represented in terms of certain apparent surface dipole distributions. Practical algorithms to set up and solve the requiste equations are described and implemented in a new general reaction field computer program. Illustrative computational results are presented to show the performance of the program.