Molecular integrals with Slater basis. III. Three-center nuclear attraction integrals
- 1 April 1991
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 94 (7) , 5032-5039
- https://doi.org/10.1063/1.460538
Abstract
We discuss the calculation of the general three-center nuclear attraction integrals with Slater type orbitals using a one-center expansion method which exploits the algorithms previously developed by us for long-range integrals. From the analysis of the numerical stability, accuracy, and computational cost we conclude that the reported procedure is suitable for the calculation of these integrals with any desired precision. Moreover, we have found that most of these integrals can be obtained with high accuracy at a very low computational cost, but the procedure could be too expensive for a few of them.Keywords
This publication has 21 references indexed in Scilit:
- Calculation of integrals with slater basis from the one‐range expansion of the 0s functionInternational Journal of Quantum Chemistry, 1990
- Multicenter molecular integrals for Slater orbitals of higher principal quantum numbersPhysical Review A, 1989
- Improved algorithm for the calculation of one‐electron two‐center integrals with STOsJournal of Computational Chemistry, 1989
- Calculation of the one‐electron two‐center integrals with STOS using recurrence‐based algorithmsJournal of Computational Chemistry, 1988
- Accurate gaussian expansion of STO's. Test of many-center slater integralsCollection of Czechoslovak Chemical Communications, 1988
- An analytic method for three‐center nuclear attraction integrals: A generalization of the Gegenbauer addition theoremInternational Journal of Quantum Chemistry, 1988
- Use of nonlinear convergence accelerators for the efficient evaluation of GTO molecular integralsThe Journal of Chemical Physics, 1986
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- Analytical Evaluation of Three-Center Nuclear-Attraction Integrals with Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1972
- Analytical Evaluation of Multicenter Integrals of r12−1 with Slater-Type Atomic Orbitals VI. Asymptotic Expansions for Large Internuclear DistancesThe Journal of Chemical Physics, 1970