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Molecular calculations with B functions

✍ Scribed by E. O. Steinborn; H. H. H. Homeier; I. Ema; R. Lopez; G. Ramírez

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
279 KB
Volume
76
Category
Article
ISSN
0020-7608

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✦ Synopsis

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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