Gaussian geminal basis set optimization with crude SCF reference state

Ludwik Adamowicz; Andrzej J. Sadlej

doi:10.1016/0009-2614(77)80320-5

Gaussian geminal basis set optimization with crude SCF reference state

Ludwik Adamowicz, Andrzej J. Sadlej

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

Abstract

Gaussian geminal basis functions for second-order correlation energy calculations according to the Sinanoǧlu method are optimized with reference to rather crude SCF functions. The optimized geminal basis set is then used in a one-step calculation of the correlation energy with respect to the near-Hartree-Fock reference State. The numerical results for the beryllium atom indicate the usefulness of the proposed technique.

Original language	English (US)
Pages (from-to)	305-310
Number of pages	6
Journal	Chemical Physics Letters
Volume	48
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(77)80320-5
State	Published - Jun 1 1977
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(77)80320-5

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title = "Gaussian geminal basis set optimization with crude SCF reference state",

abstract = "Gaussian geminal basis functions for second-order correlation energy calculations according to the Sinanoǧlu method are optimized with reference to rather crude SCF functions. The optimized geminal basis set is then used in a one-step calculation of the correlation energy with respect to the near-Hartree-Fock reference State. The numerical results for the beryllium atom indicate the usefulness of the proposed technique.",

author = "Ludwik Adamowicz and Sadlej, \{Andrzej J.\}",

note = "Funding Information: * This research was supported by the Institute of Low Tcm-pcraturer and Structure Research of the Polnh Academy of Scienc6.",

year = "1977",

month = jun,

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doi = "10.1016/0009-2614(77)80320-5",

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T1 - Gaussian geminal basis set optimization with crude SCF reference state

AU - Adamowicz, Ludwik

AU - Sadlej, Andrzej J.

N1 - Funding Information: * This research was supported by the Institute of Low Tcm-pcraturer and Structure Research of the Polnh Academy of Scienc6.

PY - 1977/6/1

Y1 - 1977/6/1

N2 - Gaussian geminal basis functions for second-order correlation energy calculations according to the Sinanoǧlu method are optimized with reference to rather crude SCF functions. The optimized geminal basis set is then used in a one-step calculation of the correlation energy with respect to the near-Hartree-Fock reference State. The numerical results for the beryllium atom indicate the usefulness of the proposed technique.

AB - Gaussian geminal basis functions for second-order correlation energy calculations according to the Sinanoǧlu method are optimized with reference to rather crude SCF functions. The optimized geminal basis set is then used in a one-step calculation of the correlation energy with respect to the near-Hartree-Fock reference State. The numerical results for the beryllium atom indicate the usefulness of the proposed technique.

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U2 - 10.1016/0009-2614(77)80320-5

DO - 10.1016/0009-2614(77)80320-5

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VL - 48

SP - 305

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Gaussian geminal basis set optimization with crude SCF reference state

Abstract

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