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Gaussian basis sets for molecular wavefunctions containing third-row atoms

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Abstract

A Gaussian basis set consisting of 12s-type, 6p-type and 4d-type functions has been optimized for the third row atoms, together with a 9s, 5p, 3d set for the corresponding dipositive ion. The applicability of these atomic sets for molecular calculation is discussed.

Zusammenfassung

Ein Basissatz von 12s-, 6p- und 4d-Funktionen für die Atome der dritten Reihe des periodischen Systems ist optimalisiert worden; das gleiche gilt für einen entsprechenden Satz für die zweifach positiven Ionen aus 9s-, 5p- und 3d-Funktionen. Ferner wird ihre Anwendbarkeit bei Rechnungen an Molekülen diskutiert.

Résumé

On présente un ensemble optimal de fonctions de base gaussiennes pour les atomes et les ions de la troisième ligne. Cet ensemble est constitué de 12 fonctions du type s, 6 fonctions du type p et 4 fonctions du type d pour l'atome neutre et de 9 fonctions s, 5 fonctions p et 3 fonctions d pour l'ion M2+. On discute l'emploi de ces bases pour des calculs moléculaires.

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Authors and Affiliations

  1. Institute of Theoretical Physics, University of Stockholm, Sweden

    B. Roos

  2. Institut de Chimie, 1 rue Blaise Pascal, 67-Strasbourg, France

    A. Veillard & G. Vinot

Authors
  1. B. Roos
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  2. A. Veillard
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  3. G. Vinot
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Roos, B., Veillard, A. & Vinot, G. Gaussian basis sets for molecular wavefunctions containing third-row atoms. Theoret. Chim. Acta 20, 1–11 (1971). https://doi.org/10.1007/BF00529105

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  • DOI: https://doi.org/10.1007/BF00529105

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