TY - JOUR
T1 - Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
AU - Okamoto, Daisuke
AU - Watanabe, Yoshihiro
AU - Yoshida, Norio
AU - Nakano, Haruyuki
N1 - Funding Information:
This work was supported by JSPS Kakenhi [Grant Number: 18K05036 to HN, 16H00842 and 16K05519 to NY]. NY also acknowledges support from the Toyota RIKEN Scholar Program at the Toyota Physical and Chemical Research Institute .
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/9
Y1 - 2019/9
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2019.05.051
DO - 10.1016/j.cplett.2019.05.051
M3 - Article
AN - SCOPUS:85066765706
SN - 0009-2614
VL - 730
SP - 179
EP - 185
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -