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Relativistic Gaussian basis sets for molecular calculations: Fully optimized single-family exponent basis sets for HHg

✍ Scribed by Yoshihiro Watanabe; Hiroshi Tatewaki; Toshikatsu Koga; Osamu Matsuoka

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
70 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Relativistic single‐family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms ~1~H through ~80~Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere and Gaussian charge distribution are considered and two kinds of basis sets are generated accordingly. The total energy errors are less than 2 mhartree in any atoms. Some of the present basis sets include small variational collapse (or prolapse), but test calculations show that they could be reliably applied to molecular calculations. Β© 2005 Wiley Periodicals, Inc. J Comput Chem 27: 48–52, 2006

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