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A survey of Gaussian two-electron functions

I. The ground state of the helium atom

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Abstract

The energy of the ground state of helium is calculated according to the variation method with trial functions formed from a number of different types of linear combinations of Gaussian functions. These functions are compared with respect to a) their convergence towards the exact wave function with increasing number of linear terms, b) the effectiveness of different kinds of correlation functions c) numerical labour.

Zusammenfassung

Die Energie des Grundzustands des Heliumatoms wurde gemä der Variationsmethode mit Hilfe einer Anzahl verschiedener Typen von Linearkombinationen Gaussscher Funktionen berechnet. Diese Funktionen werden bezüglich a) ihrer Konvergenz zur exakten Wellenfunktion mit zunehmender Zahl von linearen Gliedern, b) der Wirksamkeit verschiedener Korrelationsfunktionen, c) des numerischen Aufwands verglichen.

Résumé

L'énergie de l'état fondamental de l'atome d'hélium a été calculée selon la méthode de variations avec divers types de combinaisons linéaires des fonctions gaussiennes. Des comparaisons sont faites concernant a) la convergrence de ces fonctions avec le nombre de membres linéaires vers l'exacte fonction ondulatoire, b) l'efficacité de diverses fonctions de corrélation, c) le travail numérique.

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Authors and Affiliations

  1. Department of Chemistry Royal Holloway College, University of London, UK

    J. V. L. Longstaff & K. Singer

Authors
  1. J. V. L. Longstaff
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  2. K. Singer
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Longstaff, J.V.L., Singer, K. A survey of Gaussian two-electron functions. Theoret. Chim. Acta 2, 265–280 (1964). https://doi.org/10.1007/BF00527053

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  • DOI: https://doi.org/10.1007/BF00527053

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