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Molecular calculations with B functions
Author(s) -
Steinborn E. O.,
Homeier H. H. H.,
Ema I.,
Lopez R.,
Ramírez G.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:2<244::aid-qua13>3.0.co;2-t
Subject(s) - gaussian , center (category theory) , physics , slater integrals , statistical physics , computational chemistry , quantum mechanics , chemistry , crystallography
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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 244–251, 2000