✦ LIBER ✦

A basis set convergence study of conventional and HSF electron densities in the Li2 molecule

✍ Scribed by Matt Challacombe; Jerzy Cioslowski

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 407 KB
Volume: 224
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00534-6

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✦ Synopsis

Calculations of nonnuclear, Hartree-Fock HSF and CHSF electron densities are reported for the first time. The positions of critical points in the conventional, HSF, and CHSF electron densities of the Li2 molecule (including the nonnuclear maximum) and corresponding values of the electron density are computed for a sequence of systematically improved basis sets. The basis set convergence of these topological properties, as well as that of the densities at nuclei, are examined. Quantities derived from HSF and CHSF electron densities are found to converge more rapidly than their conventional counterparts.

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