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CASSCF version of density functional theory
Author(s) -
Nakata K.,
Ukai T.,
Yamanaka S.,
Takada T.,
Yamaguchi K.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21151
Subject(s) - complete active space , diatomic molecule , density functional theory , chemistry , ab initio , atomic physics , ionization energy , atom (system on chip) , potential energy , electronic correlation , field (mathematics) , computational chemistry , ionization , configuration interaction , molecule , molecular physics , physics , basis set , ion , organic chemistry , mathematics , pure mathematics , computer science , embedded system
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., H 2 , Li 2 , and O 2 ) are investigated in comparison with the experiments. The energy difference between the 6 S and 6 D 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