HOMEIER, HHH and STEINBORN, EO (1993) PROGRAMS FOR THE EVALUATION OF NUCLEAR ATTRACTION INTEGRALS WITH B-FUNCTIONS. COMPUTER PHYSICS COMMUNICATIONS, 77 (1). pp. 135-151. ISSN 0010-4655,
Full text not available from this repository.Abstract
The evaluation of nuclear attraction integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] has been programmed. The programs are based on a number of relatively compact general formulas for molecular integrals with B functions. These formulas can be derived using the Fourier transform method. B functions are particularly well suited for this method because they possess a very simple Fourier transform. Other ETO's like Slater-type orbitals (STO's) can be expressed as a finite linear combination of B functions. Hence, molecular integrals for other ETO's can be written as finite sums of integrals with B functions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXPONENTIAL-TYPE ORBITALS; 2-ELECTRON MULTICENTER INTEGRALS; INFINITE-SERIES REPRESENTATIONS; MOLECULAR OVERLAP INTEGRALS; IMPROVED QUADRATURE METHODS; FOURIER-TRANSFORM METHOD; COULOMB INTEGRALS; ONE-ELECTRON; 2-CENTER PRODUCT; ATOMIC ORBITALS; NUCLEAR ATTRACTION INTEGRALS; EXPONENTIAL-TYPE ORBITALS; SLATER-TYPE ORBITALS; B-FUNCTIONS; FOURIER TRANSFORM METHOD; NUMERICAL QUADRATURE; MOBIUS-TYPE QUADRATURE |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:42 |
| URI: | https://pred.uni-regensburg.de/id/eprint/53794 |
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