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

✍ Scribed by Renato Colle; Oriano Salvetti

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 217 KB
Volume: 22
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560220207

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✦ Synopsis

Abstract

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.

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