Electron repulsion integrals and symmetry adapted charge distributions
- 15 September 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (6) , 3308-3312
- https://doi.org/10.1063/1.1680474
Abstract
Coupling coefficients with normalization different from that of vector coupling coefficients are defined to express products of symmetry orbitals in terms of symmetry adapted charge distributions of a convenient form. The latter are desired to make a systematic definition of independent electron repulsion integrals such that the integrands are totally symmetric, the optimal form for computation. The integrals arising in simple treatments of several well‐known problems are expressed in terms of the newly defined integrals for purposes of illustration. It is shown how similar integrals result from employing irreducible tensor methods. The possibility of using the coefficients for other types of integrals is mentioned briefly.Keywords
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