Calculation of multicenter electron repulsion integrals in Slater-type basis sets using the {Sigma}-separation method
Journal Article
·
· International Journal of Quantum Chemistry
- Universitaet Regensburg (Germany)
The application of the {Sigma}-separation method to the calculation of multicenter two-electron molecular integrals with Slater-type basis functions is reported. The approach is based on the approximation of a scalar component of the two-center atomic density by a two-center expansion over Slater-type functions. A least-squares fit was used to determine the coefficients of the expansion. The angular multipliers of the atomic density were treated exactly. It is shown that this approach can serve as a sufficiently accurate and fast algorithm for the calculation of multicenter two-electron molecular integrals with Slater-type basis functions. 64 refs., 3 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 459108
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 1 Vol. 55; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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