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Theoretica chimica acta

, Volume 22, Issue 1, pp 1–10 | Cite as

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

  • R. E. Kari
  • I. G. Csizmadia
Commentationes

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.

Keywords

Experimental Data Physical Chemistry Inorganic Chemistry Organic Chemistry 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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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Copyright information

© Springer-Verlag 1971

Authors and Affiliations

  • R. E. Kari
    • 1
  • I. G. Csizmadia
    • 1
    • 2
  1. 1.Department of ChemistryUniversity of TorontoTorontoCanada
  2. 2.Lash Miller Chemical LaboratoriesToronto 5Canada

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