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

Abstract

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