New approach to the state-specific multireference coupled-cluster formalism

Ludwik Adamowicz, Jean Paul Malrieu, Vladimir V. Ivanov

Research output: Contribution to journalArticle

65 Citations (Scopus)

Abstract

Possible forms of the coupled-cluster wave function for systems which cannot be described with a single-reference approach are explored. Within the framework of the state-specific multireference coupled-cluster theory and based on the complete active space self-consistent field (CASSCF) wave functions, several proposals are made regarding the form of the reference function and the cluster structure of the CC correlation operator. An internally contracted method provides a viable approach to describing electronic excited states.

Original languageEnglish (US)
Pages (from-to)10075-10084
Number of pages10
JournalThe Journal of Chemical Physics
Volume112
Issue number23
DOIs
StatePublished - Jun 15 2000

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Wave functions
formalism
Excited states
wave functions
self consistent fields
proposals
operators
electronics
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

New approach to the state-specific multireference coupled-cluster formalism. / Adamowicz, Ludwik; Malrieu, Jean Paul; Ivanov, Vladimir V.

In: The Journal of Chemical Physics, Vol. 112, No. 23, 15.06.2000, p. 10075-10084.

Research output: Contribution to journalArticle

Adamowicz, Ludwik ; Malrieu, Jean Paul ; Ivanov, Vladimir V. / New approach to the state-specific multireference coupled-cluster formalism. In: The Journal of Chemical Physics. 2000 ; Vol. 112, No. 23. pp. 10075-10084.
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