Molecular point-group symmetry in electronic structure calculations
- 1 December 1991
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 95 (11) , 8259-8265
- https://doi.org/10.1063/1.461305
Abstract
A generalization of Pitzer’s equal contribution theorem is put forth. The new theorem specifies which types of matrix elements can be constructed using only symmetry‐unique (batches of) integrals. A general and simple algorithm to use molecular point‐group symmetry in electronic structure calculations is outlined.Keywords
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