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Abstract:

Hartree‐Fock equations are viewed as nonlinear algebraic equations that can be solved iteratively. Provided we assume the existence of a solution, valuable properties of convergence may be assessed. The close connection between convergence of the SCF procedure and stability properties of the solution is shown from a nonapproximate standpoint. The convergence features of level‐shifting convergence‐forcing techniques are analyzed. The connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree‐Fock hydrogen molecule is discussed. Copyright © 1984 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Convergence properties of Hartree–Fock SCF molecular calculations
Autor:Natiello, M.A.; Scuseria, G.E.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina
Año:1984
Volumen:26
Número:6
Página de inicio:1039
Página de fin:1049
DOI: http://dx.doi.org/10.1002/qua.560260608
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v26_n6_p1039_Natiello

Referencias:

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Citas:

---------- APA ----------
Natiello, M.A. & Scuseria, G.E. (1984) . Convergence properties of Hartree–Fock SCF molecular calculations. International Journal of Quantum Chemistry, 26(6), 1039-1049.
http://dx.doi.org/10.1002/qua.560260608
---------- CHICAGO ----------
Natiello, M.A., Scuseria, G.E. "Convergence properties of Hartree–Fock SCF molecular calculations" . International Journal of Quantum Chemistry 26, no. 6 (1984) : 1039-1049.
http://dx.doi.org/10.1002/qua.560260608
---------- MLA ----------
Natiello, M.A., Scuseria, G.E. "Convergence properties of Hartree–Fock SCF molecular calculations" . International Journal of Quantum Chemistry, vol. 26, no. 6, 1984, pp. 1039-1049.
http://dx.doi.org/10.1002/qua.560260608
---------- VANCOUVER ----------
Natiello, M.A., Scuseria, G.E. Convergence properties of Hartree–Fock SCF molecular calculations. Int J Quantum Chem. 1984;26(6):1039-1049.
http://dx.doi.org/10.1002/qua.560260608