MCSCF-DFT based on an interacting reference system

Details MCSCF-DFT based on an interacting reference system MCSCF-DFT based on an interacting reference system

2005-08-18

arxiv.org/abs/physics/0508121v1

Physics

Chemical Physics

Scientific paper

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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