Supplementary material to an article submitted for review, about the PCM implementation in the MRChem software (https://github.com/MRChemSoft/mrchem), entitled "Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework" (2022-11-03). We present a multiwavelet-based implementation of a quantum/classical polariz- able 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 pre- cision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a pos- teriori 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.

Gaussian16, C.01

MRChem, 1.0