Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

We have implemented an efficient version of the polarizable continuum solvation model in the GAUSSIAN94 package. This version exploits a new definition of surface elements area, and a direct formulation of the electrostatic self-consistent problem. Non-electrostatic contributions to the molecular free-energy in solution are calculated in the same framework. Several possible definitions of the molecular cavity are examined, and the results compared to those of other continuum solvation methods already available in GAUSSIAN94.