Spin-adapted multireference coupled-cluster approach: linear approximation for two closed-shell-type reference configurations

Spin-adapted multireference coupled-cluster approach: linear approximation for two closed-shell-type reference configurations

An explicit form of the spin-adapted multireference coupled-cluster formalism in the linear approximation is developed for the special case of a two-dimensional model space involving only closed-shell-type configurations. The formalism is applicable to a number of quasidegenerate systems with two va...

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Veröffentlicht in:The Journal of chemical physics 1988-05, Vol.88 (9), p.5673-5687
Hauptverfasser: JEZIORSKI, B, PALDUS, J
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Sprache:eng
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Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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creator JEZIORSKI, B
PALDUS, J
description An explicit form of the spin-adapted multireference coupled-cluster formalism in the linear approximation is developed for the special case of a two-dimensional model space involving only closed-shell-type configurations. The formalism is applicable to a number of quasidegenerate systems with two valence orbitals of distinct spatial symmetry and should serve as a convenient testing ground for the suitability of the multireference coupled-cluster theory. General problems of the multireference coupled-cluster approach and its relationship with the corresponding configuration interaction formalism are discussed as well as the problems pertaining to a practical implementation of this formalism.
doi_str_mv 10.1063/1.454528
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subjects Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
title Spin-adapted multireference coupled-cluster approach: linear approximation for two closed-shell-type reference configurations
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