Coupled cluster and MBPT study of nickel states

E. A. Salter, L. Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Full fourth-order MBPT calculations on the 3F, 3D and 1S states of the nickel atom with a Gaussian basis do not yield the correct non-relativistic energy ordering. Coupled-cluster single and double excitation calculations reveal a large discrepancy between fourth-order and infinite-order results. We achieve an improved separation of the states by employing a Slater basis and introducing infinite-order effects of triple excitations with our CCSD + T(CCSD) model.

Original languageEnglish (US)
Pages (from-to)23-28
Number of pages6
JournalChemical Physics Letters
Volume122
Issue number1-2
DOIs
StatePublished - Nov 29 1985
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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