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

Mostrar todas las versiones(3)

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 stabi...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Facelli, J.C., Contreras, R.H.
Formato: Artículo publishedVersion
Publicado: 1983
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v79_n7_p3421_Facelli
http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v79_n7_p3421_Facelli_oai
Aporte de:
Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00219606_v79_n7_p3421_Facelli_oai
record_format dspace
spelling I28-R145-paper_00219606_v79_n7_p3421_Facelli_oai2020-10-19 Facelli, J.C. Contreras, R.H. 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. 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v79_n7_p3421_Facelli info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar The Journal of Chemical Physics 1983;79(7):3421-3423 A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v79_n7_p3421_Facelli_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (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 Artículo
Artículo
publishedVersion
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
publishDate 1983
url http://hdl.handle.net/20.500.12110/paper_00219606_v79_n7_p3421_Facelli
http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v79_n7_p3421_Facelli_oai
work_keys_str_mv AT facellijc ageneralrelationbetweentheintrinsicconvergencepropertiesofscfhartreefockcalculationsandthestabilityconditionsoftheirsolutions
AT contrerasrh ageneralrelationbetweentheintrinsicconvergencepropertiesofscfhartreefockcalculationsandthestabilityconditionsoftheirsolutions
AT facellijc generalrelationbetweentheintrinsicconvergencepropertiesofscfhartreefockcalculationsandthestabilityconditionsoftheirsolutions
AT contrerasrh generalrelationbetweentheintrinsicconvergencepropertiesofscfhartreefockcalculationsandthestabilityconditionsoftheirsolutions
_version_ 1766026576662626304

Ejemplares similares