n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

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 re...

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Veröffentlicht in:	The Journal of chemical physics 2002-11, Vol.117 (20), p.9138-9153
Hauptverfasser:	Angeli, Celestino, Cimiraglia, Renzo, Malrieu, Jean-Paul
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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