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Symmetrization of operator matrix elements
Author(s) -
Taylor Peter R.
Publication year - 1985
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.560270107
Subject(s) - symmetrization , operator (biology) , symmetry (geometry) , matrix (chemical analysis) , mathematics , mathematical physics , physics , pure mathematics , algebra over a field , mathematical analysis , chemistry , biochemistry , geometry , repressor , chromatography , transcription factor , gene
The method of Dupuis and King for generating matrix elements of a totally symmetric one‐electron operator in terms of symmetry‐distinct integrals only is generalized to the case of nontotally symmetric operators. For operators constructed from two‐electron integrals, explicit reduction of integral processing to permutationally inequivalent symmetry‐distinct integrals only is described, while for one‐electron operators further reductions are derived using double coset decompositions. Finally, some computational consequences of this approach are briefly discussed.