Synopsis

In this work, we present a sound modified implementation of the non-iterative approach for the inclusion of solvent effects for molecular-shaped cavities in conventinal ab initio gas phase computations. This model will serve as the starting point from which to add in additional influences such as nonelectrostatic and correlation effects, as well as optimization of cavity radii. The improvement over recent dielectric continuum models is a) the utilization of distributed multipoles up to hexadecapoles for the generation of the potential on the cavity boudnary to the dielectric and the calculations of surface charges, and b) an accurate assessment of outlying charge effects. The new method is tested in calculation of solvation energies and geometries for a number of neutral and charged molecules.