Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 117, Issue 20, Pages 9138-9153Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1515317
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The n-electron valence state perturbation theory is reformulated in a spin-free formalism, concentrating on the strongly contracted and partially contracted variants. The new formulation is based on the introduction of average values in the unperturbed state of excitation operators which bear resemblance with analogous ones occurring in the extended Koopmans' theorem and in the equations-of-motion technique. Such auxiliary quantities, which allow the second-order perturbation contribution to the energy to be evaluated very efficiently, can be calculated at the outset provided the unperturbed four-particle spinless density matrix in the active orbital space is available. A noticeable inequality concerning second-order energy contributions of the same type between the strongly and partially contracted versions is proven to hold. An example concerning the successful calculation of the potential energy curve for the Cr-2 molecule is discussed. (C) 2002 American Institute of Physics.
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