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

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)48-52
Number of pages5
JournalJournal of Computational Chemistry
Volume27
Issue number1
DOIs
Publication statusPublished - Jan 15 2006

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Exponent
Atoms
Gaussian Function
Charge distribution
Nucleus
Basis Functions
Charge
Symmetry
Energy
Family
Model

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Cite this

Relativistic Gaussian basis sets for molecular calculations : Fully optimized single-family exponent basis sets for H - Hg. / Watanabe, Yoshihiro; Tatewaki, Hiroshi; Koga, Toshikatsu; Matsuoka, Osamu.

In: Journal of Computational Chemistry, Vol. 27, No. 1, 15.01.2006, p. 48-52.

Research output: Contribution to journalArticle

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