Coupled cluster and MBPT study of nickel states

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

Research output: Contribution to journalArticle

17 Citations (Scopus)

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

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Nickel
nickel
excitation
Atoms
atoms
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Coupled cluster and MBPT study of nickel states. / Salter, E. A.; Adamowicz, Ludwik; Bartlett, Rodney J.

In: Chemical Physics Letters, Vol. 122, No. 1-2, 29.11.1985, p. 23-28.

Research output: Contribution to journalArticle

Salter, E. A. ; Adamowicz, Ludwik ; Bartlett, Rodney J. / Coupled cluster and MBPT study of nickel states. In: Chemical Physics Letters. 1985 ; Vol. 122, No. 1-2. pp. 23-28.
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