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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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 |
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Universidad de Buenos Aires |
institution_str |
I-28 |
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R-134 |
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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 |
work_keys_str_mv |
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1807315576974999552 |