Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe |
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| Authors: | Toshikatsu Koga Shigeyoshi Yamamoto Tsuyoshi Shimazaki Hiroshi Tatewaki |
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| Institution: | (1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050-8585, Japan, JP;(2) Faculty of Liberal Arts, Chukyo University, Nagoya, Aichi 466-8666, Japan, JP;(3) Institute of Natural Sciences, Nagoya City University, Nagoya, Aichi 467-8501, Japan, JP |
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| Abstract: | We report minimal-type contracted Gaussian-type function (GTF) sets, #n=(n3333/n33/n3) with n=5 and 6, #7= (74333/743/74), and #8= (84333/843/75), for the fourth-row atoms from Rb to Xe. Test calculations are performed
on the Ag2 molecule. Spectroscopic constants given by split valence sets derived from #5 and #6 are a little contaminated by basis set
superposition error. However, we find that the fully valence split #8 set, (8433111/84111/711111), yields essentially the
same results as a large GTF set, (22s15p12d), with a general contraction, when p-, d-, and f-type polarization functions are
augmented. The present #7 and #8 CGTF sets are recommended for ab initio molecular calculations including fourth-row atoms.
Received: 15 January 2002 / Accepted: 16 April 2002 / Published online: 24 June 2002 |
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| Keywords: | : Contracted Gaussian-type basis sets – Fourth-row atoms – Ag2 molecule |
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