Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation

Vladimir V. Ivanov, Ludwik Adamowicz, Dmitry I. Lyakh

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Multiconfigurationality index calculated for the coupled-cluster wave function based on an algorithm developed using a computer-aided generation approach is applied to analyze the multireference state-specific coupled-cluster method with the CAS reference (i.e. the so called the CAS(n,m)CCSD approach). The numerical results concern dissociation of the BH molecule where at larger displacement from the equilibrium significant quasi-degeneracy arises. The analysis shows that the CAS(n,m)CCSD approach performs very well in such a situation.

Original languageEnglish (US)
Pages (from-to)1017-1033
Number of pages17
JournalCollection of Czechoslovak Chemical Communications
Volume70
Issue number7
DOIs
StatePublished - Jul 2005

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Wave functions
Molecules

Keywords

  • Ab initio calculations
  • Acidity
  • CAS reference
  • CAS(n,m)CCSD
  • Multireference coupled-cluster method
  • Quantum chemistry
  • Wave function

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Multireference state-specific coupled-cluster theory and multiconfigurationality index. BH dissociation. / Ivanov, Vladimir V.; Adamowicz, Ludwik; Lyakh, Dmitry I.

In: Collection of Czechoslovak Chemical Communications, Vol. 70, No. 7, 07.2005, p. 1017-1033.

Research output: Contribution to journalArticle

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