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The optimum projection technique in many-electron treatments

✍ Scribed by A. A. Cantu; A. Hart-Davis

Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
530 KB
Volume
5
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The optimum projection technique is the determination of the best function in the space spanned by a set off f(N, S) linearly independent antisymmetric space‐spin eigenfunctions of S^2^ obtainable from a spatial function made of a product of N‐independent orbitals. This is formulated in the spin‐free framework. We consider several sets of predetermined orbitals for the lithium ^2^S state. Both the energy and spin‐density are determined for each optimum projected function. The behavior of certain results is explained in terms of the “closeness” of the l__s__ and l__s__′ split‐shell core orbitals.

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