DOI: 10.1063/1.463452. Analytic ROHF–MBPT(2) second derivatives

Analytic ROHF–MBPT(2) second derivatives

10.1063/1.463452

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The theory and a first implementation of analytic second derivatives for the second-order energy within many-body perturbation theory [MBPT(2)] based on a restricted open-shell Hartree–Fock (ROHF) reference function are presented. The applicability of the method is demonstrated by calculating harmonic frequency and infrared intensities for the 2B1 state of the CH2N molecule, which suffers from appreciable spin contamination.

Bibliography

Gauss, J., Stanton, J. F., & Bartlett, R. J. (1992). Analytic ROHFâMBPT(2) second derivatives. The Journal of Chemical Physics, 97(10), 7825â7828.

Authors 3

Jürgen Gauss (first)
John F. Stanton (additional)
Rodney J. Bartlett (additional)

References 37 Referenced 39

{'key': '2024020517005633900_r1'}
10.1016/S0065-3276(08)60616-4 / Adv. Quantum Chem. (1988)
{'key': '2024020517005633900_r1b', 'first-page': '99', 'volume': '67', 'year': '1987', 'journal-title': 'Adv. Quantum Chem.'} / Adv. Quantum Chem. (1987)
{'key': '2024020517005633900_r2', 'first-page': '225', 'volume': '13', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. (Symposium)'} / Int. J. Quantum Chem. (Symposium) (1979)
10.1063/1.442381 / J. Chem. Phys. (1981)
{'key': '2024020517005633900_r4', 'first-page': '1762', 'volume': '90', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1989)
10.1016/0009-2614(83)80648-4 / Chem. Phys. Lett. (1983)
10.1063/1.451826 / J. Chem. Phys. (1986)
10.1063/1.457710 / J. Chem. Phys. (1990)
{'key': '2024020517005633900_r7'}
10.1016/0009-2614(85)87031-7 / Chem. Phys. Lett. (1985)
10.1016/0009-2614(86)87048-8 / Chem. Phys. Lett. (1986)
10.1063/1.451164 / J. Chem. Phys. (1986)
10.1063/1.450259 / J. Chem. Phys. (1986)
10.1016/0009-2614(92)86135-5 / Chem. Phys. Lett. (1992)
10.1088/0031-8949/21/3-4/007 / Phys. Scr. (1980)
10.1016/0009-2614(87)80545-6 / Chem. Phys. Lett. (1987)
10.1016/0009-2614(91)90478-R / Chem. Phys. Lett. (1991)
10.1063/1.463664 / J. Chem. Phys. (1992)
10.1103/PhysRevA.22.2392 / Phys. Rev. A (1980)
10.1063/1.456696 / J. Chem. Phys. (1989)
10.1016/S0009-2614(91)85118-G / Chem. Phys. Lett. (1991)
10.1016/0009-2614(91)80281-2 / Chem. Phys. Lett. (1991)
10.1063/1.447489 / J. Chem. Phys. (1984)
10.1016/0009-2614(91)80203-A / Chem. Phys. Lett. (1991)
{'key': '2024020517005633900_r17'}
10.1002/qua.560230212 / Int. J. Quantum Chem. (1983)
10.1063/1.459773 / J. Chem. Phys. (1991)
10.1063/1.1674408 / J. Chem. Phys. (1970)
10.1021/ja00505a009 / J. Amer. Chem. Soc. (1979)
10.1063/1.443164 / J. Chem. Phys. (1982)
10.1063/1.1676139 / J. Chem. Phys. (1971)
10.1063/1.1676685 / J. Chem. Phys. (1971)
{'key': '2024020517005633900_r23', 'first-page': '2623', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
10.1021/j100311a008 / J. Phys. Chem. (1987)
10.1063/1.453596 / J. Chem. Phys. (1987)
10.1021/j100322a004 / J. Phys. Chem. (1988)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 12:33 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:57 p.m.)
Issued	32 years, 9 months ago (Nov. 15, 1992)
Published	32 years, 9 months ago (Nov. 15, 1992)
Published Print	32 years, 9 months ago (Nov. 15, 1992)

Funders 0

None

BibTeX

@article{Gauss_1992, title={Analytic ROHF–MBPT(2) second derivatives}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463452}, DOI={10.1063/1.463452}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Gauss, Jürgen and Stanton, John F. and Bartlett, Rodney J.}, year={1992}, month=nov, pages={7825–7828} }

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