Molecular calculations with B functions

A program for molecular calculations with B functions is reported and its p erformance is analyzed. All the one- and two-center integrals and the three -center nuclear attraction integrals are computed by direct procedures, usi ng previously developed algorithms. The three- and four-center electron rep ulsion integrals are computed by means of Gaussian expansions of the B func tions. A new procedure for obtaining these expansions is also reported. Som e results on full molecular calculations are included to show the capabilit ies of the program and the quality of the B functions to represent the elec tronic functions in molecules. (C) 2000 John Wiley & Sons, Inc.