Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation

Hiroshi Tatewaki, Yoshihiro Watanabe

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

An even-tempered basis set for 1H to 83Bi was constructed satisfying the guiding principle that Dirac-Fock-Roothaan (DFR) total energy (TE) monotonically decreases toward the numerical DF (NDF) TE as the expansion increases. An even-tempered basis set was assumed. The resulting sets gave |TE(DFR)-TE(NDF)|≤1×10-6hartree or any atoms less or equal to 83Bi. A practical set with 44, 44, 44, 36, 36, 32 and 32 for the respective symmetries was also proposed.

Original languageEnglish
Pages (from-to)4528-4533
Number of pages6
JournalJournal of Chemical Physics
Volume121
Issue number10
DOIs
Publication statusPublished - Sep 8 2004

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Atoms
deuterium fluorides
energy
expansion
symmetry
atoms

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation. / Tatewaki, Hiroshi; Watanabe, Yoshihiro.

In: Journal of Chemical Physics, Vol. 121, No. 10, 08.09.2004, p. 4528-4533.

Research output: Contribution to journalArticle

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