Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II):80Hg through 103Lr

Shigeyoshi Yamamoto, Hiroshi Tatewaki, Yoshihiro Watanabe

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10 Citations (Scopus)

Abstract

We present prolapse-free universal Gaussian-type basis sets for 80Hg through 103Lr. The basis set is determined so that the Dirac-Fock-Roothaan total energy should decrease monotonically toward the numerical Dirac-Fock total energy. The difference between the Dirac-Fock-Roothaan total energy and the numerical Dirac-Fock total energy is less than 3 × 10-6 hartree for 1H through 102No, and less than 5 × 10-6 hartree for 103Lr. The exponents of the present sets are determined in an even-tempered manner, aiming to give total energy closer to the numerical Dirac-Fock value as the expansion term increases. The recommended set is expanded by (64, 64, 64, 46, 46, 46, 46) terms for (s+, p -, p+, d-, d+, f-, f +) symmetries, respectively. A practical set with (56, 48, 48, 36, 36, 36, 36) terms is also presented.

Original languageEnglish
Article number054106
JournalJournal of Chemical Physics
Volume125
Issue number5
DOIs
Publication statusPublished - Aug 14 2006

All Science Journal Classification (ASJC) codes

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

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