A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
Publication
, Journal Article
Facelli, JC; Contreras, RH
Published in: Journal of Chemical Physics
January 1, 1983
In this paper, the convergence criteria given by Stanton [J. Chem. Phys. 75, 5416 (1981)] for the Hartree-Fock SCF calculations of closed-shell systems are generalized for an unrestricted one-determinantal Hartree-Fock SCF calculation. Finally, these criteria are related to the stability conditions of the Hartree-Fock wave functions. © 1983 American Institute of Physics.
Duke Scholars
Published In
Journal of Chemical Physics
DOI
ISSN
0021-9606
Publication Date
January 1, 1983
Volume
79
Issue
7
Start / End Page
3421 / 3423
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
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Facelli, J. C., & Contreras, R. H. (1983). A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions. Journal of Chemical Physics, 79(7), 3421–3423. https://doi.org/10.1063/1.446190
Facelli, J. C., and R. H. Contreras. “A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions.” Journal of Chemical Physics 79, no. 7 (January 1, 1983): 3421–23. https://doi.org/10.1063/1.446190.
Facelli JC, Contreras RH. A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions. Journal of Chemical Physics. 1983 Jan 1;79(7):3421–3.
Facelli, J. C., and R. H. Contreras. “A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions.” Journal of Chemical Physics, vol. 79, no. 7, Jan. 1983, pp. 3421–23. Scopus, doi:10.1063/1.446190.
Facelli JC, Contreras RH. A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions. Journal of Chemical Physics. 1983 Jan 1;79(7):3421–3423.
Published In
Journal of Chemical Physics
DOI
ISSN
0021-9606
Publication Date
January 1, 1983
Volume
79
Issue
7
Start / End Page
3421 / 3423
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences