Dissociation of the fluorine molecule: CASCCSD method and other many-particle models

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

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The recently developed CAS(n, m)CCSD method is applied to describe the difficult case of the dissociation of the fluorine molecule, F2. The results of the CASCCSD calculations are compared with the results obtained using the CR-CCSD method, the RMR-CCSD method, and other approaches. We demonstrate that among the methods compared CAS(n, m)CCSD provides the most accurate solution for the whole dissociation path in comparison with the full CI (FCI) results.

Original languageEnglish (US)
Pages (from-to)2875-2880
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number14
DOIs
StatePublished - Nov 15 2006

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Fluorine
fluorine
dissociation
Molecules
molecules

Keywords

  • Bond dissociation
  • Coupled-cluster method
  • Multi-refrence theory
  • Potential energy surface (PES)
  • State-specific approach

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Dissociation of the fluorine molecule : CASCCSD method and other many-particle models. / Ivanov, Vladimir V.; Adamowicz, Ludwik; Lyakh, Dmitry I.

In: International Journal of Quantum Chemistry, Vol. 106, No. 14, 15.11.2006, p. 2875-2880.

Research output: Contribution to journalArticle

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