The Fock space coupled cluster method: theory and application

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Abstract

The Fock space coupled cluster method and its application to atomic and molecular systems are described. The importance of conserving size extensivity is demonstrated by the electron affinities of the alkali atoms. Two types of intruder states are discussed, one attributable to the orbital energy spectrum and the other caused by two-electron interactions. They are illustrated by the excited states of Li2 and by1S states of Be, respectively. It is shown how both problems may be solved using incomplete model spaces. The selection of the model space in a moderately dense spectrum is discussed in connection with N2 excited states.

Original languageEnglish
Pages (from-to)427-439
Number of pages13
JournalTheoretica Chimica Acta
Volume80
Issue number6
DOIs
StatePublished - Nov 1991

Keywords

  • Coupled cluster method
  • Electronic transition energies
  • Incomplete model spaces
  • Intruder states

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