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A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions

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Abstract

Ground state LCAO-MO-SCF single- and multiconfiguration wavefunctions of NH3 and CH −3 , constructed from a large contracted Gaussian basis set, have been analyzed in terms of one-electron expectation values.

Both sets of values agree fairly well with the experimental data in the case of NH3. It is expected therefore that the results obtained for CH −3 are also reliable.

Zusammenfassung

Einfach- und Mehrfachdeterminanten-LCAO-MO-SCF-Funktionen für NH3 und CH −3 wurden zur Berechnung von Einelektroneneigenschaften herangezogen. Die Übereinstimmung ist in beiden Fällen bei NH3 gut, man darf daher für CH −3 dasselbe erwarten.

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Author notes

  1. R. E. Kari

    Present address: Department of Chemistry, Laurentian University, Sudbury, Ontario, Canada

Authors and Affiliations

  1. Department of Chemistry, University of Toronto, 181, Toronto, Canada

    R. E. Kari &  I. G. Csizmadia

  2. Lash Miller Chemical Laboratories, 80 St. George St., Toronto 5, Canada

    I. G. Csizmadia

Authors
  1. R. E. Kari
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  2. I. G. Csizmadia
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Kari, R.E., Csizmadia, I.G. A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions. Theoret. Chim. Acta 22, 1–10 (1971). https://doi.org/10.1007/BF00527229

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  • DOI: https://doi.org/10.1007/BF00527229

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