Artículo
Facelli, J.C.; Contreras, R.H. "A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions" (1983) The Journal of Chemical Physics. 79(7):3421-3423
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions |
| Autor: | Facelli, J.C.; Contreras, R.H. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina Department of Chemistry, University of Arizona, Tucson, AZ 85721, United States Argentine Research Council (CONICET) |
| Año: | 1983 |
| Volumen: | 79 |
| Número: | 7 |
| Página de inicio: | 3421 |
| Página de fin: | 3423 |
| DOI: | http://dx.doi.org/10.1063/1.446190 |
| Título revista: | The Journal of Chemical Physics |
| ISSN: | 00219606 |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v79_n7_p3421_Facelli.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v79_n7_p3421_Facelli |
Referencias:
- Fock, V., (1930) Z. Phys, 61, p. 126
- Löwdin, P.O., Calais, J.L., Calazans, J.M., (1981) Int. J. Quantum Chem, 20, p. 1201
- Cizek, J., Paldus, J., (1967) J. Chem. Phys, 47, p. 3976
- Thouless, D.J., (1961) The Quantum Mechanics of Many Body Systems, , .(Academic, New York)
- Fukutone, H., (1981) Int. J. Quantum Chem, 20, p. 955
- Roothaan, C.C.J., (1951) Rev. Mod. Phys, 23, p. 69
- Stanton, R.E., (1981) J. Chem. Phys, 75, p. 3426
- Stanton, R.E., (1981) J. Chem. Phys, 75, p. 5416
- Facelli, J.C., Contreras, R.H., (1982) J. Chem. Phys, 77, p. 1076
- Bonačić‐Koutecký, V., Koutecky, J., (1975) Theor. Chim. Acta, 36, pp. 163-149. ,
- Pople, J.A., (1971) Int. J. Quantum Chem, 58, p. 175
- Scuseria, G.E., Contreras, R.H., (1981) Theor. Chim. Acta, 59, p. 437
- Lowdin, P.O., (1963) Rev. Mod. Phys, 35, p. 469
- Lowdin, P.O., (1969) Adv. Chem. Phys, 14, p. 283
Citas:
---------- APA ----------
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. The Journal of Chemical Physics, 79(7), 3421-3423.http://dx.doi.org/10.1063/1.446190
---------- CHICAGO ----------
Facelli, J.C., Contreras, R.H. "A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions" . The Journal of Chemical Physics 79, no. 7 (1983) : 3421-3423.http://dx.doi.org/10.1063/1.446190
---------- MLA ----------
Facelli, J.C., Contreras, R.H. "A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions" . The Journal of Chemical Physics, vol. 79, no. 7, 1983, pp. 3421-3423.http://dx.doi.org/10.1063/1.446190
---------- VANCOUVER ----------
Facelli, J.C., Contreras, R.H. A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions. 1983;79(7):3421-3423.http://dx.doi.org/10.1063/1.446190
