✦ LIBER ✦

Features of the energy surface in Dirac-Fock discrete basis description as applied to the Be atom

✍ Scribed by Yasuyuki Ishikawa; R.C. Binning Jr.; K.M. Sando

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 363 KB
Volume: 105
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85647-x

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✦ Synopsis

The features of the Be atom's energy surface as a function of basis set exponents in the Slater-type bas& have been exarniued for both "balanced" and "unbalanced" basis sets. The results clearly show that the "balanced" basis guarantees a mimmum energy which is an upper bound to the numerical Dim-Fock limit. The "unbalanced" bati, however, gives a minimum energy which is much lower than the numerical limit.