CASCCD

coupled-cluster method with double excitations and the CAS reference

Vladimir V. Ivanov, Ludwik Adamowicz

Research output: Contribution to journalArticle

64 Citations (Scopus)

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
JournalThe Journal of Chemical Physics
Volume112
Issue number21
DOIs
StatePublished - 2000

Fingerprint

Stretching
fragments
excitation
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

CASCCD : coupled-cluster method with double excitations and the CAS reference. / Ivanov, Vladimir V.; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 112, No. 21, 2000, p. 9258-9268.

Research output: Contribution to journalArticle

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