Steinborn, E. O. and Homeier, Herbert H. H. and Rico, J. F. and Ema, I. and Lopez, R. and Ramirez, G. (1999) An improved program for molecular calculations with B functions. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 490. pp. 201-217. ISSN 0166-1280,
Full text not available from this repository. (Request a copy)Abstract
An improved version of a previously reported program for molecular calculations with B functions is presented. In this version, new algorithms for the three- and four-center electron repulsion integrals are used. The mathematical aspects of the algorithms are recognized and their performance analyzed. The results on full molecular calculations confirm the higher efficiency of the new algorithms in comparison with the old ones. (C) 1999 Elsevier Science B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NUCLEAR ATTRACTION INTEGRALS; SLATER-TYPE ORBITALS; NONLINEAR CONVERGENCE ACCELERATORS; 2-ELECTRON MULTICENTER INTEGRALS; IMPROVED QUADRATURE METHODS; EXPONENTIAL-TYPE ORBITALS; REAL SPHERICAL-HARMONICS; REDUCED BESSEL FUNCTIONS; FOURIER-TRANSFORM METHOD; COULOMB INTEGRALS; exponential-type orbitals; reduced bessel functions; Slater-type orbitals; molecular integrals |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 13 Dec 2022 09:19 |
| Last Modified: | 13 Dec 2022 09:19 |
| URI: | https://pred.uni-regensburg.de/id/eprint/48885 |
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