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 shape solute is presented. In this method, the solvents is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartee-Fock-Roothaan form, which can be incorporated into both molecular orbital and density functional theories, as well as in the classical theory using the distributed monopole approach. We found 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.