Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes

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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.

Original languageEnglish
Pages (from-to)179-185
Number of pages7
JournalChemical Physics Letters
Publication statusPublished - Sept 2019

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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