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

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
105
Issue
2
Identifiers
DOI: 10.1016/0009-2614(84)85647-x

Abstract

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

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