Segmented Contractions of Gaussian Basis Sets for Relativistic Molecular Calculation

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Author(s)

Abstract

A method for segmented contractions of relativistic Gaussian basis sets is proposed, in which the large- and the small-component coefficients of the contracted basis sets are taken directly from the uncontracted relativistic basis sets and their kinetic balance is disregarded. The energy increases by this contraction scheme are found to be very small and the variational collapse does not occur. This method also reproduces very well the orbital energies and the radial expectation values of uncontracted basis sets. Examples of calculations on iodine (<i>Z</i> = 53), gold (<i>Z</i> = 79), and thorium (<i>Z</i> = 90) are reported in detail.

Journal

  • Bulletin of the Chemical Society of Japan

    Bulletin of the Chemical Society of Japan 68(7), 1915-1919, 1995-07-15

    The Chemical Society of Japan

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Codes

  • NII Article ID (NAID)
    10008891713
  • NII NACSIS-CAT ID (NCID)
    AA00580132
  • Text Lang
    ENG
  • Article Type
    ART
  • ISSN
    00092673
  • Data Source
    CJP  J-STAGE 
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