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

Yoshihiro Watanabe, Hiroshi Tatewaki, Toshikatsu Koga, Osamu Matsuoka

研究成果: ジャーナルへの寄稿学術誌査読

26 被引用数 (Scopus)

抄録

Relativistic single-family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms 1H through 80Hg. 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.

本文言語英語
ページ(範囲)48-52
ページ数5
ジャーナルJournal of Computational Chemistry
27
1
DOI
出版ステータス出版済み - 1月 15 2006

!!!All Science Journal Classification (ASJC) codes

  • 化学一般
  • 計算数学

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