DOI: 10.1063/1.1733540. Self-Consistent-Field Theory. I. General Treatment

Self-Consistent-Field Theory. I. General Treatment

10.1063/1.1733540

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general method is described for obtaining SCF orbitals for electronic systems without restriction on the number or the symmetry of open-shell orbitals. A separation on the basis of symmetry designation is made at the beginning. The pseudo-eigenvalue equations are obtained from the SCF equations by the introduction of a new form of coupling operator. The new equations must be solved individually for orbitals of a separate symmetry designation. Some examples are given.

Bibliography

Birss, F. W., & Fraga, S. (1963). Self-Consistent-Field Theory. I. General Treatment. The Journal of Chemical Physics, 38(10), 2552â2557.

Authors 2

Fraser W. Birss (first)
Serafin Fraga (additional)

References 10 Referenced 85

10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
{'key': '2024020821304576800_r2', 'first-page': '312', 'volume': 'A230', 'year': '1955', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1955)
10.1051/jcp/1957540168 / J. Chim. Phys. (1957)
10.1103/RevModPhys.32.179 / Rev. Mod. Phys. (1960)
10.1103/PhysRev.120.866 / Phys. Rev. (1960)
10.1103/PhysRev.122.131 / Phys. Rev. (1961)
{'key': '2024020821304576800_r7', 'first-page': '1164', 'volume': '24', 'year': '1956', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1956)
10.1063/1.1740120 / J. Chem. Phys. (1954)
10.1103/RevModPhys.32.335 / Rev. Mod. Phys. (1960)
{'key': '2024020821304576800_r8'}

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 1:59 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 4:30 p.m.)
Indexed	1 year, 4 months ago (April 16, 2024, 8:29 a.m.)
Issued	62 years, 3 months ago (May 15, 1963)
Published	62 years, 3 months ago (May 15, 1963)
Published Print	62 years, 3 months ago (May 15, 1963)

Funders 0

None

BibTeX

@article{Birss_1963, title={Self-Consistent-Field Theory. I. General Treatment}, volume={38}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1733540}, DOI={10.1063/1.1733540}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Birss, Fraser W. and Fraga, Serafin}, year={1963}, month=may, pages={2552–2557} }

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