MASLOV, IV and HOMEIER, HHH and STEINBORN, EO (1995) CALCULATION OF MULTICENTER ELECTRON REPULSION INTEGRALS IN SLATER-TYPE BASIS-SETS USING THE SIGMA-SEPARATION METHOD. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 55 (1). pp. 9-22. ISSN 0020-7608,
Full text not available from this repository.Abstract
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. (C) 1995 John Wiley and Sons, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INFINITE-SERIES REPRESENTATIONS; NUCLEAR ATTRACTION INTEGRALS; IMPROVED QUADRATURE METHODS; EXPONENTIAL-TYPE ORBITALS; FOURIER-TRANSFORM METHOD; MOLECULAR INTEGRALS; OVERLAP INTEGRALS; B-FUNCTIONS; COULOMB INTEGRALS; ATOMIC ORBITALS; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:37 |
| URI: | https://pred.uni-regensburg.de/id/eprint/52436 |
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