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

✍ Scribed by N.R. Carlsen

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 673 KB
• Volume: 47
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80002-x

✦ 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.