A NEW METHOD FOR INCORPORATING SOLVENT EFFECT INTO THE CLASSICAL, AB-INITIO MOLECULAR-ORBITAL AND DENSITY-FUNCTIONAL THEORY FRAMEWORKS FOR ARBITRARY SHAPE CAVITY

A new method for calculating the solvation energy of an arbitrary shap e solute is presented. In this method, the solvent is treated as a hom ogeneous dielectric medium with a cavity. The solvation energy is pres ented in the Hartree-Fock-Roothaan form, which can be incorporated int o both molecular orbital and density functional theories, as well as i n the classical theory using the distributed monopole approach. We fou nd that this approach yields on the average of 10% additional CPU time compared to the gas-phase calculations and an accuracy of better than 2.0 kcal/mol for neutral polar solutes but somewhat larger for ions.