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 f ramework. Several possible definitions of the molecular cavity are exa mined, and the results compared to those of other continuum solvation methods already available in GAUSSIAN94.