Steinborn, EO and Homeier, HHH and Ema, I and Lopez, R and Ramirez, G (2000) Molecular calculations with B functions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 76 (2). pp. 244-251. ISSN 0020-7608,
Full text not available from this repository.Abstract
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals and the three-center nuclear attraction integrals are computed by direct procedures, using previously developed algorithms. The three- and four-center electron repulsion integrals are computed by means of Gaussian expansions of the B functions. A new procedure for obtaining these expansions is also reported. Some results on full molecular calculations are included to show the capabilities of the program and the quality of the B functions to represent the electronic functions in molecules. (C) 2000 John Wiley & Sons, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NUCLEAR ATTRACTION INTEGRALS; 2-ELECTRON MULTICENTER INTEGRALS; ELECTRON 2-CENTER INTEGRALS; IMPROVED QUADRATURE METHODS; HARTREE-FOCK APPROXIMATION; EXPONENTIAL-TYPE ORBITALS; SLATER BASIS; FOURIER-TRANSFORM; OVERLAP INTEGRALS; STOS; 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: | 19 May 2021 10:07 |
| Last Modified: | 19 May 2021 10:08 |
| URI: | https://pred.uni-regensburg.de/id/eprint/42893 |
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