Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe

被引：0
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作者：
Toshikatsu Koga
Shigeyoshi Yamamoto
Tsuyoshi Shimazaki
Hiroshi Tatewaki
机构：
[1] Department of Applied Chemistry,
[2] Muroran Institute of Technology,undefined
[3] Muroran,undefined
[4] Hokkaido 050-8585,undefined
[5] Japan,undefined
[6] Faculty of Liberal Arts,undefined
[7] Chukyo University,undefined
[8] Nagoya,undefined
[9] Aichi 466-8666,undefined
[10] Japan,undefined
[11] Institute of Natural Sciences,undefined
[12] Nagoya City University,undefined
[13] Nagoya,undefined
[14] Aichi 467-8501,undefined
[15] Japan,undefined
来源：
Theoretical Chemistry Accounts | 2002年 / 108卷
关键词：
Key words: Contracted Gaussian-type basis sets – Fourth-row atoms – Ag2 molecule;
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摘要：
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.
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页码：41 / 45
页数：4
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