VBPCM: A valence bond method that incorporates a polarizable continuum model

The paper introduces a valence bond (VB) method that incorporates a polarizable continuum model of solvation, the self-consistent reaction field model. The solvation model achieves self-consistency for the charge density of the solute based on a linear combination of VB structures that interact with the reaction field of the solvent. The coupling of VB calculations with a solvent model enables one to compute the ab initio energy profiles of individual VB structures that contribute to a given state and to quantify the VB parameters of the VB state correlation diagram model in solution. Test calculations for a few systems show the validity of the method, which adds to the increasing capabilities of ab initio VB methodology.