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Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane

✍ Scribed by R. Daudel; R. A. Poirier; J. D. Goddard; I. G. Csizmadia

Publisher: John Wiley and Sons
Year: 1979
Tongue: English
Weight: 417 KB
Volume: 15
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560150302

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✦ Synopsis

Abstract

A number of Gaussian basis sets for carbon and silicon have been examined in terms of the one‐electron properties of methane and silane. The convergence of the properties to their limiting values is not monotonic but, in general, a representation that involves five Gaussian functions per occupied atomic orbital on the heavy atom is sufficient to closely approach the limits. A relationship between the sizes and partitioned electronic energies is shown to hold to a good approximation for the Boys spatially localized molecular orbitals employed in this study.

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