Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
Abstract
The state-averaged multiconfiguration self-consistent field (MCSCF) method was implemented to the reference interaction site model and three-dimensional reference interaction site model (RISM and 3D-RISM) SCF schemes, where the electronic structures of multiple states and solvation structure are determined simultaneously by the state-averaged MCSCF method and state-specific RISM-SCF/3D-RISM-SCF scheme, respectively, in a single calculation. The method was applied to the potential energy curves of the low-lying states of NaCl in aqueous solution and solvation shifts of the excitation energy of formaldehyde and p-nitroaniline. The results showed good agreement with those of the state-specific MCSCF and/or experiments.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- September 2019
- DOI:
- 10.1016/j.cplett.2019.05.051
- Bibcode:
- 2019CPL...730..179O
- Keywords:
-
- State-averaged MCSCF;
- Integral equation theory of liquids;
- RISM-SCF;
- 3D-RISM-SCF