MCSCF-DFT based on an interacting reference system
Shusuke Yamanaka, Koichi Kusakabe, Kazuto Nakata, Toshikazu Takada, Kizashi Yamaguchi
Abstract
We present the MCSCF version of density functional theory. Two sets of equations, which correspond to the CI and orbital relaxation respectively, are derived. An important feature is that the correlation potential of DFT for CI wavefunction and that for orbitals are different to each other. These relations ensure that a density yielded by a effective MCSCF solution also satisfies the Euler equation of DFT
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