Coupled cluster and MBPT study of nickel states

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...

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Bibliographic Details
Published in:Chemical physics letters 1985-01, Vol.122 (1), p.23-28
Main Authors: Salter, E.A., Adamowicz, L., Bartlett, Rodney J.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(85)85471-3