Exponentially and pre-exponentially correlated Gaussians for atomic quantum calculations

Keeper L. Sharkey, Ludwik Adamowicz

Research output: Contribution to journalArticle

4 Citations (Scopus)

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
JournalThe Journal of Chemical Physics
Volume134
Issue number9
DOIs
StatePublished - Mar 7 2011

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multipliers
beryllium
Electrocardiography
cusps
exponents
ground state
Beryllium
atoms
electrons
Ground state
Electrons
Atoms

ASJC Scopus subject areas

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

Cite this

Exponentially and pre-exponentially correlated Gaussians for atomic quantum calculations. / Sharkey, Keeper L.; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 134, No. 9, 094104, 07.03.2011.

Research output: Contribution to journalArticle

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