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The equivalence of explicitly correlated Slater and Gaussian functions in variational quantum chemistry computations: The ground state of H2

✍ Scribed by Jacek Rychlewski; Wojciech Cencek; Jacek Komasa

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 407 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01108-7

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✦ Synopsis

It is demonstrated that variational calculations based on explicitly correlated Gaussian functions for the hydrogen molecule in its ground state lead to energies of the same level of accuracy as those based on the Kotos-Wolniewicz functions. The energies obtained are the lowest reported so far, in contrast to the well-known bad asymptotic properties of Gaussian functions.

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