Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom

Eric Schwegler, Pawel M. Kozlowski, Ludwik Adamowicz

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Abstract

The electronic energy of atoms and molecules may be evaluated accurately by the use of wave functions where the interelectronic distances are explicitly present. In particular, explicitly correlated Gaussian-type functions make these types of calculations feasible and computationally tractable even for more extended systems. The resulting multielectron integrals may be reduced to standard one- and two-electron integrals that are readily evaluated. Initial calculations have been made for the Be atom where all four electrons were correlated at the same time. The preliminary results show that accurate results may be obtained.

Original languageEnglish (US)
Pages (from-to)566-570
Number of pages5
JournalJournal of Computational Chemistry
Volume14
Issue number5
DOIs
Publication statusPublished - May 1 1993

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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