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Paper detail

Molecular calculations with B functions

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.

preprint1998arXivOpen access
E. O. SteinbornH. H. H. HomeierI. EmaR. LopezG. Ramirez
physics.comp-phphysics.chem-ph
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Open access5 authors2 topics
Imported metadata coverageMissing code, dataset, citation and institution fields are tracked without dominating the paper.Details
Citations: 0Reviews: 0Saves: 0Code: not linkedDataset: not linkedInstitutions: 0

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E. O. SteinbornH. H. H. HomeierI. EmaR. LopezG. Ramirez

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