Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
27 (1985), S. 89-96
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270107
| Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |
