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

      Gerez Sazo, Gabriel Adolfo; Remigio Eikås, Roberto Di; Jensen, Stig Rune; Bjørgve, Magnar; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-03-18)
      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 ...