Molecular calculations with B functions

Details Molecular calculations with B functions Molecular calculations with B functions

1998-12-30

arxiv.org/abs/physics/9812049v1

Physics

Chemical Physics

13 pages, 1 figure, LaTeX2e (uses isolatin1,bezier,epsfig), Int. J. Quantum Chem., in press

Scientific paper

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.

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