Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework

• DOI: 10.1021/acs.jctc.2c01098
• Publication Date: 2023-03-18T17:40:11Z
• Authors: Gabriel A. Gerez S; Roberto Di Remigi...; Stig Rune Jensen; Magnar Bjørgve; Luca Frediani
• Keywords: Chemical Physics (physics.chem-ph); Physics - Chemical Physics; 0103 physical sciences; FOS: Physical sciences; kvantekjemi: 444; VDP::Mathematics and natural scienses: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444; VDP::Teoretisk kjemi; 541; 01 natural sciences; VDP::Matematikk og naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444

We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a posteriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find very good correlation of the polarization energies computed for the Minnesota solvation database.