HOMEIER, HHH and WENIGER, EJ and STEINBORN, EO (1992) PROGRAMS FOR THE EVALUATION OF OVERLAP INTEGRALS WITH B-FUNCTIONS. COMPUTER PHYSICS COMMUNICATIONS, 72 (2-3). pp. 269-287. ISSN 0010-4655,
Full text not available from this repository.Abstract
Programs for the evaluation of overlap integrals and some related integrals with certain exponential-type orbitals (ETO's), the B functions [E. Filter and E.O. Steinborn, Phys. Rev. A 18 (1978) 1] are presented. B functions possess a very simple Fourier transform which results in relatively compact general formulas for molecular integrals derivable using the Fourier transform method. In addition, molecular integrals for the more common Slater-type orbitals (STO's) and other ETO's can be written as finite linear combinations of integrals with B functions because these functions span the space of ETO's. The programs are based on a number of different formulas and representations for the overlap integrals. Simple finite expressions are used in the one-center case, and in the two-center case with equal exponential parameters. In the two-center case, the so-called Jacobi polynomial representation can only be used for largely different exponential parameters. Otherwise, a one-dimensional integral representation [H.P. Trivedi and E.O. Steinborn, Phys. Rev. A 27 (1983) 670] for the two-center overlap integral of B functions with different exponential parameters is used. The numerical properties of this integral representation, and special quadrature methods to deal with them, have been discussed recently [H.H.H. Homeier and E.O. Steinborn, Int. J. Quantum Chem. 42 (1992) 761]. These results show that these MobiUS-transformation based quadrature rules, which are well suited for the numerical integration of functions possessing a sharp peak at or near one boundary of integration [H.H.H. Homeier and E.O. Steinborn, J. Comput. Phys. 87 (1990) 61], are superior to several other methods and can be used to calculate the overlap integrals reliably and economically.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXPONENTIAL-TYPE ORBITALS; 2-ELECTRON MULTICENTER INTEGRALS; FOURIER-TRANSFORM METHOD; INFINITE-SERIES REPRESENTATIONS; 2-CENTER NUCLEAR ATTRACTION; EXTREMELY COMPACT FORMULAS; ONE-ELECTRON INTEGRALS; MOLECULAR ONE-ELECTRON; COULOMB INTEGRALS; ATOMIC ORBITALS; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:44 |
| URI: | https://pred.uni-regensburg.de/id/eprint/54305 |
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