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Molecular calculations with B functions

E. O. Steinborn·H. H. H. Homeier·I. Ema·R. Lopez·G. Ramirez
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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.

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E. O. Steinborn, H. H. H. Homeier, I. Ema, R. Lopez, G. Ramirez. 1998-12-30. Molecular calculations with B functions. https://doi.org/10.1002/(sici)1097-461x(2000)76:2<244::aid-qua13>3.0.co;2-t

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