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

Ludwik Adamowicz, Jean Paul Malrieu, Vladimir V. Ivanov

Research output: Contribution to journalArticle

65 Scopus citations

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
JournalJournal of Chemical Physics
Volume112
Issue number23
DOIs
StatePublished - Jun 15 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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