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Some aspects of the model potential method

✍ Scribed by Germund Höujer; Johnson Chung

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
521 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The theoretical justification of the model potential method is studied in some detail. The correct equations within the framework of Roothaan's open‐shell scheme are derived and the approximations necessary to get a workable method are discussed. Analysis of the local part of the model potential suggests a new analytical form for it. The new expression is theoretically more consistent than the original one, and it can be determined in a more straightforward way. A basis set approximation, which is particularly suitable for approximate evaluation of two‐electron integrals when only valence orbitals are involved, is discussed and tested with encouraging results. The ideas are tested on the Fe and I atoms.

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