| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591370 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
Common algorithm is presented for the generation and storage of all unique, non-zero Clebsch-Gordan and Gaunt coefficients for which the sum of the three angular momentum quantum numbers is a non-negative even integer. This algorithm is especially useful for the fast computation of arbitrary multicenter integrals over Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan and Hylleraas approaches. The storage algorithm obtained for the Clebsch-Gordan and Gaunt coefficients is utilized, as for examples, in the computation of two-electron multicenter integrals occurring in the Hartree-Fock-Roothaan equations of a molecule.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
I.I. Guseinov, B.A. Mamedov,