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- W60641535 abstract "A new approach to perturbation theory based on a CASSCF reference function has been developed. The key to the approach is the definition of the zeroth order Hamiltonian, H(sub 0), which includes the full CI Hamiltonian for the active space. In the the inactive and secondary spaces, operators may be chosen which reduce to the usual Moller-Plesset or Epstein-Nesbet forms in the limit of a null active space. These operators are diagonal in the orbital indices and permit the block-diagonalization of H(sub 0). The reference is an eigenfunction of Ho without N-particle projection. H(sub 0) automatically incorporates denominator shifts in the style of those appearing in recent open-shell perturbation theories. Comparative results are presented for a few test cases." @default.
- W60641535 created "2016-06-24" @default.
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- W60641535 date "1994-01-01" @default.
- W60641535 modified "2023-09-23" @default.
- W60641535 title "On The Choice of a Zeroth-Order Hamiltonian for Second-Order Perturbation Theory with A CASSCF Reference Function" @default.
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