Gaussian-Type Function Set without Prolapse for the Dirac-Fock-Roothaan Equation

Hiroshi Tatewaki, Yoshihiro Watanabe

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11 Citations (Scopus)

Abstract

A Gaussian-type function (GTF) set without a prolapse (variation collapse) is generated for the Dirac-Fock-Roothaan (DFR) equation. The test atom was mercury. The number of primitive GTFs used is between 7 and 62 (abbreviated as 7-62), 6-62, 6-62, 4-36, 4-36, 3-36, and 3-36 for s+, p-, p+, d-, d+,f-, and f+ symmetries. The respective exponent parameters were determined with even-tempered manner, which requires the minimum and maximum exponents for the respective symmetries. We prepared several sets of these. The total energy (TE) given by the numerical DF (NDF) is -19648.849250 hartree; one of the present sets with largest number of expansion terms gave -19648.849251 hartree. The error (ΔTE) relative to the NDR TE is quite small. We then applied this set to the inert gas atoms Ne (10), Ar (18), Kr (36), Xe (54), Rn (86), and No (102), and also to Es (99) as the representative of the open shell atoms. The absolute values of ΔTE were at most 2.8 × 10-6 hartree, showing the potential of this set as a universal set.

Original languageEnglish
Pages (from-to)1823-1828
Number of pages6
JournalJournal of Computational Chemistry
Volume24
Issue number15
DOIs
Publication statusPublished - Nov 30 2003

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Safety, Risk, Reliability and Quality

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