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Convergence problems in the solution of SCF equations (1974)

Dement'ev, A. I. ; Stepanov, N. F. ; Yarovoi, S. S.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 107-117

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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 Li2+, Li2- are presented.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560080112

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