A BASIS-SET CONVERGENCE STUDY OF CONVENTIONAL AND HSF ELECTRON-DENSITIES IN THE LI2 MOLECULE

Calculations of nonnuclear, Hartree-Fock HSF and CHSF electron densiti es are reported for the first time. The positions of critical points i n the conventional, HSF, and CHSF electron densities of the Li2 molecu le (including the nonnuclear maximum) and corresponding values of the electron density are computed for a sequence of systematically improve d basis sets. The basis set convergence of these topological propertie s, as well as that of the densities at nuclei, are examined. Quantitie s derived from HSF and CHSF electron densities are found to converge m ore rapidly than their conventional counterparts.