New indices for describing the multi-configurational nature of the coupled cluster wave function

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

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

New cumulative indices which describe the configurational structure and the degree of 'multi-configurationality' of the coupled cluster (CC) wave function have been proposed and tested on some model systems. The indices calculated for the coupled cluster wave functions generated with the CCSD (single and double excitations) and CCSDT (single, double, and triple excitations) models were compared with the corresponding values obtained with the full configuration interaction (FCI) method. The test calculations have concerned cases where the multi-reference character of the wave function increases due to bond stretching.

Original languageEnglish (US)
Pages (from-to)2131-2139
Number of pages9
JournalMolecular Physics
Volume103
Issue number15-16
DOIs
StatePublished - Aug 10 2005

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Keywords

  • Coupled cluster wave function
  • Multi-configurational nature
  • New indices

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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