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Some aspects of the model potential method
Author(s) -
Höujer Germund,
Chung Johnson
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140509
Subject(s) - atomic orbital , open shell , valence (chemistry) , set (abstract data type) , basis (linear algebra) , expression (computer science) , valence electron , scheme (mathematics) , mathematics , statistical physics , theoretical physics , computer science , electron , physics , quantum mechanics , mathematical analysis , geometry , programming language
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.