Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation

We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively incorporated by treating quadruples within the formulation...

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Veröffentlicht in:	Journal of chemical theory and computation 2017-04, Vol.13 (4), p.1667-1681
Hauptverfasser:	Tsuchimochi, Takashi, Ten-no, Seiichiro
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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