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On convergence in many‐shell SCF theory
Author(s) -
Firsht D.,
Pickup B. T.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120413
Subject(s) - saddle point , perturbation theory (quantum mechanics) , stationary state , convergence (economics) , saddle , statistical physics , perturbation (astronomy) , physics , operator (biology) , mathematics , quantum mechanics , chemistry , mathematical optimization , geometry , economics , gene , biochemistry , repressor , transcription factor , economic growth
Abstract The effect of damping factors on convergence to general stationary solutions in many‐shell SCF theory is discussed using a first order perturbation analysis. Their bearing on the maximum overlap criterion is examined and a comparison made with Hartree damping. Examples are drawn from numerical experience with hole state and transition operator calculations, some of which lead to saddle point stationary conditions. The method of Hsu et al. is reviewed in the light of the foregoing arguments.