Coupled cluster and MBPT study of nickel states

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

doi:10.1016/0009-2614(85)85471-3

Coupled cluster and MBPT study of nickel states

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

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18 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 language	English (US)
Pages (from-to)	23-28
Number of pages	6
Journal	Chemical Physics Letters
Volume	122
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(85)85471-3
State	Published - Nov 29 1985
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Coupled cluster and MBPT study of nickel states",

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.",

author = "Salter, {E. A.} and L. Adamowicz and Bartlett, {Rodney J.}",

note = "Funding Information: * This work has been supported by the US Air Force Office of Scienrilic Research.",

year = "1985",

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T1 - Coupled cluster and MBPT study of nickel states

AU - Salter, E. A.

AU - Adamowicz, L.

AU - Bartlett, Rodney J.

N1 - Funding Information: * This work has been supported by the US Air Force Office of Scienrilic Research.

PY - 1985/11/29

Y1 - 1985/11/29

N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Coupled cluster and MBPT study of nickel states

Abstract

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