Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory

• Published in: Chemical physics letters Vol. 797; p. 139579
• Main Authors: Yoshida, Norio, Yamaguchi, Tsuyoshi, Nakano, Haruyuki
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.06.2022
• Subjects: 3D-RISM-SCF; Electronic structure theory; Solvent effects; Solvent-polarizable 3D-RISM; 3D-RISM-SCF; DFT; RISM; SCF; Electronic structure theory; Solvent-polarizable 3D-RISM; sp; CRK; Solvent effects
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2022.139579

[Display omitted] •Polarizable solvent model is introduced to hybrid electronic structure theory.•Electronic polarization of both solute and solvent molecules can be handled.•High-level computation of solute electronic structure and thermodynamics is enabled.•Polarizable solvent model is introduced to hybrid electronic structure theory. The three-dimensional reference interaction-site model self-consistent field (3D-RISM-SCF) theory is an electronic structure theory of solvated molecules, which can handle the electronic polarization of the solute molecule induced by the interaction with the solvent, whereas the electronic polarization of solvent molecules is ignored. Here, the solvent-polarizable model is implemented to take into account the electronic polarization of solvent molecules. It is applied to the water molecule in an aqueous solution and the p-nitroaniline molecule in an aqueous solution, and the effects of the solvent polarization on the properties of these solutes are demonstrated.