Method to Compute the Solute-Solvent Dispersion Contribution to the Electronic Excitation Energy in Solution.

ABSTRACT: A method formulated within the polarizable continuum model of the solvent and a quantum Monte Carlo treatment of the electronic states of the solute molecule is presented for the calculation of the solute-solvent dispersion contribution to the electronic excitation energy in solution. Variational quantum Monte Carlo is exploited to measure the fluctuations of the electronic electric field of the solute molecule to compute the London's dispersion forces with the solvent. The method previously applied to the ground state of the solute is here extended to excited states. To perform the Casimir-Polder integration, we introduce a positive parameter Ω whose value is properly chosen for this purpose. We derive a general expression that for Ω = 0 reduces to that already proposed for the ground sta

SUBMITTER: Amovilli C 

PROVIDER: S-EPMC9648189 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature