DOI: 10.1063/1.1678695. Complex and Unrestricted Hartree-Fock Wavefunctions

Complex and Unrestricted Hartree-Fock Wavefunctions

10.1063/1.1678695

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The general conditions under which real, restricted Hartree-Fock wavefunctions become unstable with respect to variation of the orbitals are derived. It is shown that complex solutions to the Hartree-Fock equations are associated with a singlet instability in the usual real, restricted solution. A comment is made concerning the complex wavefunctions found by Harris and Pohl for hydrogen halides at short internuclear distances.

Bibliography

Ostlund, N. S. (1972). Complex and Unrestricted Hartree-Fock Wavefunctions. The Journal of Chemical Physics, 57(7), 2994â2997.

Authors 1

Neil S. Ostlund (first)

References 20 Referenced 73

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{'key': '2024020909451679300_r2'}
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{'key': '2024020909451679300_r4', 'first-page': 'S17', 'volume': '43', 'year': '1965', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1965)
10.1002/qua.560010413 / Intern. J. Quantum Chem. (1967)
10.1002/qua.1967.1.6.847 / Intern. J. Quantum Chem. (1967)
{'key': '2024020909451679300_r7', 'first-page': '33', 'volume': '2', 'year': '1968', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. (1968)
10.1007/BF00529947 / Theoret. Chim. Acta (1967)
10.1080/00268977000100651 / Mol. Phys. (1970)
{'key': '2024020909451679300_r10', 'first-page': '83', 'volume': '2S', 'year': '1968', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. (1968)
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 4:02 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:45 a.m.)
Indexed	3 months, 2 weeks ago (May 3, 2025, 5:43 p.m.)
Issued	52 years, 10 months ago (Oct. 1, 1972)
Published	52 years, 10 months ago (Oct. 1, 1972)
Published Print	52 years, 10 months ago (Oct. 1, 1972)

Funders 0

None

BibTeX

@article{Ostlund_1972, title={Complex and Unrestricted Hartree-Fock Wavefunctions}, volume={57}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1678695}, DOI={10.1063/1.1678695}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ostlund, Neil S.}, year={1972}, month=oct, pages={2994–2997} }

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