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J-GLOBAL ID：201902225521276777   Reference number：19A1940269

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

RISM-および3D-RISM-SCFスキームへの状態平均MCSCF法の実装【JST・京大機械翻訳】

Author (4)： Okamoto Daisuke (Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka 819-0395, Japan) ,  Watanabe Yoshihiro (Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka 819-0395, Japan) ,  Yoshida Norio (Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka 819-0395, Japan) ,  Nakano Haruyuki (Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka 819-0395, Japan)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 730  Page： 179-185  Publication year： 2019 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： The state-averaged multiconfig...

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Thesaurus term： interaction ,  multiplex ,  electronic structure ,  solvation ,  potential energy curve ,  *MCSCF method ,  excitation energy ,  *three dimension ,  aqueous solution ,  sodium chloride ,  aliphatic aldehyde

Author keywords (4)： State-averaged MCSCF ,  Integral equation theory of liquids ,  RISM-SCF ,  3D-RISM-SCF

JST classification (1)： Electronic structure of molecules  (BH05010Q)

Substance index (1)： Formaldehyde

Terms in the title (6)： 3D ,  SCF ,  スキーム ,  平均 ,  MCSCF法 ,  実装