Molecular integrals with Slater basis. II. Fast computational algorithms
- 1 October 1989
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (7) , 4213-4222
- https://doi.org/10.1063/1.456800
Abstract
A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals.Keywords
This publication has 6 references indexed in Scilit:
- Molecular integrals with Slater basis. I. General approachThe Journal of Chemical Physics, 1989
- Rotation of real spherical harmonicsComputer Physics Communications, 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
- Large gaussian expansions of sto’s for the calculation of many-center molecular integrals with slater basisJournal de Chimie Physique et de Physico-Chimie Biologique, 1987
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974