Exponentially and pre-exponentially correlated Gaussians for atomic quantum calculations

Keeper L. Sharkey, Ludwik Adamowicz

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

Explicitly correlated, n-electron, one-center s Gaussian (ECG) functions that depend on the interelectron distances in the exponent are combined with s ECGs which also depend on the interelectron separations through pre-exponential rij2 multipliers. The pre-exponentially r ij2-dependent ECGs are included in the basis to better describe the interelectron correlation and the interelectron cusps. The basis set is tested in the calculations of the ground state of the beryllium atom (9Be).

Original languageEnglish (US)
Article number094104
JournalJournal of Chemical Physics
Volume134
Issue number9
DOIs
StatePublished - Mar 7 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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