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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Veröffentlicht in:	The Journal of chemical physics 1983-01, Vol.79 (7), p.3421-3423
Hauptverfasser:	FACELLI, J. C, CONTRERAS, R. H
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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Zusammenfassung:	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.
ISSN:	0021-9606 1089-7690
DOI:	10.1063/1.446190