Molecular calculations with B functions
Chemical Physics
2016-02-19 v1 Computational Physics
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.
Cite
@article{arxiv.physics/9812049,
title = {Molecular calculations with B functions},
author = {E. O. Steinborn and H. H. H. Homeier and I. Ema and R. Lopez and G. Ramirez},
journal= {arXiv preprint arXiv:physics/9812049},
year = {2016}
}
Comments
13 pages, 1 figure, LaTeX2e (uses isolatin1,bezier,epsfig), Int. J. Quantum Chem., in press