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Convergence problems in the solution of SCF equations
Author(s) -
Dement'ev A. I.,
Stepanov N. F.,
Yarovoi S. S.
Publication year - 1974
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.560080112
Subject(s) - convergence (economics) , open shell , hartree–fock method , operator (biology) , iterative method , mathematics , statistical physics , physics , computational chemistry , chemistry , quantum mechanics , mathematical optimization , biochemistry , repressor , transcription factor , economics , gene , economic growth
Some problems connected with the convergence of iterative solutions of the Hartree‐Fock equations for the open shell systems are discussed. The nonuniqueness of the Hartree‐Fock operator form is used. The method of iterating by the operator's power is developed for obtaining solutions of the Hartree‐Fock equations. Some particular results for the molecules Li 2 + , Li 2 −are presented.