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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)179-185
Number of pages7
JournalChemical Physics Letters
Volume730
DOIs
Publication statusPublished - Sep 1 2019

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Solvation
self consistent fields
Excitation energy
Potential energy
Formaldehyde
Electronic structure
solvation
Experiments
formaldehyde
potential energy
interactions
electronic structure
aqueous solutions
shift
curves
excitation
4-nitroaniline

All Science Journal Classification (ASJC) codes

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

Cite this

Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes. / Okamoto, Daisuke; Watanabe, Yoshihiro; Yoshida, Norio; Nakano, Haruyuki.

In: Chemical Physics Letters, Vol. 730, 01.09.2019, p. 179-185.

Research output: Contribution to journalArticle

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