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Theoretica chimica acta

, Volume 86, Issue 6, pp 477–485 | Cite as

Even-tempered Roothaan-Hartree-Fock wave functions for the third- and fourth-row atoms

  • Toshikatsu Koga
  • Hiroshi Tatewaki
  • Ajit J. Thakkar
Article

Summary

Roothaan-Hartree-Fock wave functions composed of 12s8p6d, 12s10p6d, and 12s10p8d even-tempered (ET) Slater-type functions (STFs), respectively, are reported for the atoms K-Zn, Ga-Kr, and Rb-Xe in their ground state. Despite the limited variational freedom in the Et method, the resultant atomic energies are found to compare well with fully-optimized wave functions of similar sizes. In particular, the present ET results reproduce almost completely the fully-optimized Sekiya-Tatewaki energies with the same basis set size for the atoms K-Zn. All the present energies are also lower than the Clementi-Roetti ones with slightly smaller but fully-optimized basis sets. A generalized even-tempered scheme is suggested and shown to give good results for Xe.

Key words

Even-tempered wave functions Slater-type functions Third- and fourth-row atoms 

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Copyright information

© Springer-Verlag 1993

Authors and Affiliations

  • Toshikatsu Koga
    • 1
  • Hiroshi Tatewaki
    • 2
  • Ajit J. Thakkar
    • 3
  1. 1.Department of Applied ChemistryMuroran Institute of TechnologyMuroran, HokkaidoJapan
  2. 2.Computation CenterNagoya City UniversityNagoya, AichiJapan
  3. 3.Department of ChemistryUniversity of New BrunswickFrederictonCanada

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