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Geometry optimization calculations in molecules containing second row atoms with various polarization function basis sets

โœ Scribed by N.R. Carlsen


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
673 KB
Volume
47
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


Ab initio MO geometry optimization studies on a number of molecules containing second-row atok using various palariiation basis sets are presented. In particular the use of gaussian bond functions is shown to be a good substitute for the more conventional (and expensive) atomcentred d functions. Molecules examined to double zeta plus polarization basis set level are HCP, P2, SO, SO2, H2S. SF2, CIF, HCl and Clz.


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