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CASSCF version of density functional theory

Authors

  • K. Nakata,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • T. Ukai,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • S. Yamanaka,

    Corresponding author
    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
    2. CREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi City, Saitama 332-0012, Japan
    • Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • T. Takada,

    1. NEC Corporation, Miyukigaoka, Tsukuba, Ibaraki, 305-8501, Japan
    2. CREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi City, Saitama 332-0012, Japan
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  • K. Yamaguchi

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
    2. CREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi City, Saitama 332-0012, Japan
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Abstract

An ab initio complete active space self-consistent field (CASSCF) version of the density functional theory (DFT) approach, based on the partially interacting reference system, is presented. The working equations are similar to those of the CASSCF theory, but include the residual correlation potential. The essential superior points of CASSCF-DFT, compared with the CAS configuration interaction (CI) DFT, are demonstrated. To this end, the potential curves and binding energies of several diatomic molecules (e.g., H2, Li2, and O2) are investigated in comparison with the experiments. The energy difference between the 6S and 6D states of the Mn atom, together with ionization potentials of Mn atoms, are investigated to demonstrate an important role of the electron repulsion effect. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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