CASCCD: coupled-cluster method with double excitations and the CAS reference

Vladimir V. Ivanov, Ludwik Adamowicz

Research output: Contribution to journalArticle

66 Scopus citations

Abstract

A new state-specific coupled-cluster method, the CASCCD, was developed. Algebraic expressions for the energy and amplitude equations were derived and represented with a diagrammatic technique. By performing numerical tests, it was proven that the method is capable of correctly describing the stretching process in systems which separate into open-shell fragments.

Original languageEnglish (US)
Pages (from-to)9258-9268
Number of pages11
JournalJournal of Chemical Physics
Volume112
Issue number21
DOIs
StatePublished - Jan 1 2000

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ASJC Scopus subject areas

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

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