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On the identification of symmetry‐forbidden spin subspaces for configurations employing nonorthogonal orbitals
Author(s) -
Penotti Fabio E.
Publication year - 2000
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/(sici)1097-461x(2000)78:1<24::aid-qua4>3.0.co;2-h
Subject(s) - atomic orbital , symmetry (geometry) , linear subspace , wave function , symmetry operation , spin (aerodynamics) , function (biology) , quantum mechanics , physics , set (abstract data type) , molecular orbital , theoretical physics , chemistry , mathematics , computer science , geometry , molecule , electron , biology , thermodynamics , evolutionary biology , programming language
The implications of orbital symmetry for a configuration's spin function are considered from the fairly general viewpoint required for multiconfiguration wave functions employing nonorthogonal orbitals. A general procedure is derived for the imposition of the spin constraints that may be necessary to ensure a given configuration, or a set of configurations as a whole, exhibit required symmetry properties, thus preventing symmetry contamination of the overall electronic wave function. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 78: 24–31, 2000