Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies

Yuka Kobayashi; Haruyuki Nakano; Kimihiko Hirao

doi:10.1016/S0009-2614(01)00140-3

Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies

Yuka Kobayashi
, Haruyuki Nakano
, Kimihiko Hirao

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

12 Citations (Scopus)

Abstract

The use of spin-dependent orbital energies is proposed in the multireference Møller-Plesset perturbation theory. In this method a single canonical Fock orbital set is used for both alpha and beta electrons, while the orbital energies depend on the spin of the electron that occupies the orbital. The method is tested on the energy splitting between states of different spins in the CH₂, CF₂, CO, O₂, N₂⁺, and o-benzyne molecules. The results agree well with available experimental data; the deviations are within 4 kcal/mol in all cases considered.

Original language	English
Pages (from-to)	529-535
Number of pages	7
Journal	Chemical Physics Letters
Volume	336
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(01)00140-3
Publication status	Published - Mar 23 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(01)00140-3

Cite this

@article{18892f7bd4114786bb9f651efc706277,

title = "Multireference M{\o}ller-Plesset perturbation theory using spin-dependent orbital energies",

abstract = "The use of spin-dependent orbital energies is proposed in the multireference M{\o}ller-Plesset perturbation theory. In this method a single canonical Fock orbital set is used for both alpha and beta electrons, while the orbital energies depend on the spin of the electron that occupies the orbital. The method is tested on the energy splitting between states of different spins in the CH2, CF2, CO, O2, N2+, and o-benzyne molecules. The results agree well with available experimental data; the deviations are within 4 kcal/mol in all cases considered.",

author = "Yuka Kobayashi and Haruyuki Nakano and Kimihiko Hirao",

note = "Funding Information: The present research is supported in part by a Grant-in-Aid for Scientific Research on Priority Areas `Molecular Physical Chemistry' from the Ministry of Education, Culture, and Sports, Science and Technology of Japan, and by a grant from the Genesis Research Institute. One of the authors (HN) acknowledges a Grant-in-Aid for Scientific Research from the Japan Society for the Promotion of Science. The CAS-SCF and perturbation calculations were carried out with GAMESS [21] and a modified version of MR2D [22] , respectively.",

year = "2001",

month = mar,

day = "23",

doi = "10.1016/S0009-2614(01)00140-3",

language = "English",

volume = "336",

pages = "529--535",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "5-6",

}

TY - JOUR

T1 - Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies

AU - Kobayashi, Yuka

AU - Nakano, Haruyuki

AU - Hirao, Kimihiko

N1 - Funding Information: The present research is supported in part by a Grant-in-Aid for Scientific Research on Priority Areas `Molecular Physical Chemistry' from the Ministry of Education, Culture, and Sports, Science and Technology of Japan, and by a grant from the Genesis Research Institute. One of the authors (HN) acknowledges a Grant-in-Aid for Scientific Research from the Japan Society for the Promotion of Science. The CAS-SCF and perturbation calculations were carried out with GAMESS [21] and a modified version of MR2D [22] , respectively.

PY - 2001/3/23

Y1 - 2001/3/23

N2 - The use of spin-dependent orbital energies is proposed in the multireference Møller-Plesset perturbation theory. In this method a single canonical Fock orbital set is used for both alpha and beta electrons, while the orbital energies depend on the spin of the electron that occupies the orbital. The method is tested on the energy splitting between states of different spins in the CH2, CF2, CO, O2, N2+, and o-benzyne molecules. The results agree well with available experimental data; the deviations are within 4 kcal/mol in all cases considered.

AB - The use of spin-dependent orbital energies is proposed in the multireference Møller-Plesset perturbation theory. In this method a single canonical Fock orbital set is used for both alpha and beta electrons, while the orbital energies depend on the spin of the electron that occupies the orbital. The method is tested on the energy splitting between states of different spins in the CH2, CF2, CO, O2, N2+, and o-benzyne molecules. The results agree well with available experimental data; the deviations are within 4 kcal/mol in all cases considered.

UR - https://www.scopus.com/pages/publications/0010225797

UR - https://www.scopus.com/pages/publications/0010225797#tab=citedBy

U2 - 10.1016/S0009-2614(01)00140-3

DO - 10.1016/S0009-2614(01)00140-3

M3 - Article

AN - SCOPUS:0010225797

SN - 0009-2614

VL - 336

SP - 529

EP - 535

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies

Abstract

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