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

✍ Scribed by Eric Schwegler; Pawel M. Kozlowski; Ludwik Adamowicz

Publisher: John Wiley and Sons
Year: 1993
Tongue: English
Weight: 458 KB
Volume: 14
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540140509

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✦ Synopsis

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.

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