A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions

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...

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Autores principales: Facelli, J.C., Contreras, R.H.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v79_n7_p3421_Facelli
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spelling todo:paper_00219606_v79_n7_p3421_Facelli2023-10-03T14:24:48Z A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions Facelli, J.C. Contreras, R.H. 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. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v79_n7_p3421_Facelli
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Facelli, J.C.
Contreras, R.H.
spellingShingle 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
author_facet Facelli, J.C.
Contreras, R.H.
author_sort Facelli, J.C.
title A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
title_short A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
title_full A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
title_fullStr A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
title_full_unstemmed A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
title_sort general relation between the intrinsic convergence properties of scf hartree-fock calculations and the stability conditions of their solutions
url http://hdl.handle.net/20.500.12110/paper_00219606_v79_n7_p3421_Facelli
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AT facellijc generalrelationbetweentheintrinsicconvergencepropertiesofscfhartreefockcalculationsandthestabilityconditionsoftheirsolutions
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