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

Hiroshi Tatewaki, Yoshihiro Watanabe

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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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All Science Journal Classification (ASJC) codes

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

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