Convergence properties of Hartree–Fock SCF molecular calculations

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 solutio...

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Autores principales: Natiello, Mario Alberto, Scuseria, Gustavo E.
Publicado: 1984
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v26_n6_p1039_Natiello
http://hdl.handle.net/20.500.12110/paper_00207608_v26_n6_p1039_Natiello
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_00207608_v26_n6_p1039_Natiello2025-07-30T17:24:03Z Convergence properties of Hartree–Fock SCF molecular calculations Natiello, Mario Alberto Scuseria, Gustavo E. 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. Fil:Natiello, M.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1984 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v26_n6_p1039_Natiello http://hdl.handle.net/20.500.12110/paper_00207608_v26_n6_p1039_Natiello
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
author Natiello, Mario Alberto
Scuseria, Gustavo E.
spellingShingle Natiello, Mario Alberto
Scuseria, Gustavo E.
Convergence properties of Hartree–Fock SCF molecular calculations
author_facet Natiello, Mario Alberto
Scuseria, Gustavo E.
author_sort Natiello, Mario Alberto
title Convergence properties of Hartree–Fock SCF molecular calculations
title_short Convergence properties of Hartree–Fock SCF molecular calculations
title_full Convergence properties of Hartree–Fock SCF molecular calculations
title_fullStr Convergence properties of Hartree–Fock SCF molecular calculations
title_full_unstemmed Convergence properties of Hartree–Fock SCF molecular calculations
title_sort convergence properties of hartree–fock scf molecular calculations
publishDate 1984
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v26_n6_p1039_Natiello
http://hdl.handle.net/20.500.12110/paper_00207608_v26_n6_p1039_Natiello
work_keys_str_mv AT natiellomarioalberto convergencepropertiesofhartreefockscfmolecularcalculations
AT scuseriagustavoe convergencepropertiesofhartreefockscfmolecularcalculations
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