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Remarks on the use of the average occupation numbers in the SCF process for open shell systems (1982)

Colle, Renato ; Salvetti, Oriano

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 22 (1982), S. 289-292

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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: It is shown that the utilization of an average occupation number for open shell orbitals, having different occupation numbers in a degenerate wave function, tantamounts to disregard first order contributions in a CI-type expansion of the wave function. These contributions are taken into account in a SCF process that derives the differently occupied open shell orbitals as eigenfunctions of different Fock-type operators and accounts for the total symmetry.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560220207

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