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Convergence properties of Hartree–Fock SCF molecular calculations
Author(s) -
Natiello Mario A.,
Scuseria Gustavo E.
Publication year - 1984
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.560260608
Subject(s) - convergence (economics) , hartree–fock method , connection (principal bundle) , nonlinear system , stability (learning theory) , local convergence , algebraic number , mathematics , chemistry , physics , computational chemistry , mathematical analysis , quantum mechanics , computer science , geometry , machine learning , economics , economic growth
Hartree‐Fock equations are viewed as nonlinear algebraic equations that can be solved iteratively. Provided we assume the existence of a solution, valuable properties of convergence may be assessed. The close connection between convergence of the SCF procedure and stability properties of the solution is shown from a nonapproximate standpoint. The convergence features of level‐shifting convergence‐forcing techniques are analyzed. The connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree‐Fock hydrogen molecule is discussed.