Yuki Kanamaru

A Gradient-CorrectedPolarizable Continuum Model forImproved Reaction Fields at the SCF Level

Abstract We propose an improved model, termed the gradient-corrected PCM (GCPCM), for improving the energy accuracy of the polarizable continuum model (PCM). Our previous study revealed deficiencies of PCM in describing the reaction field, i.e., the electrostatic potential genera...