✦ LIBER ✦

DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS

✍ Scribed by L. Visscher; K.G. Dyall

Book ID: 102965530
Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 682 KB
Volume: 67
Category: Article
ISSN: 0092-640X
DOI: 10.1006/adnd.1997.0751

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✦ Synopsis

Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The main purpose of the calculations is to provide a set of benchmark results for basis set calculations that use a finite size nuclear model.

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