J. Cioslowski et al., ACCURATE ANALYTICAL REPRESENTATIONS OF THE CORE-ELECTRON DENSITIES OFTHE ELEMENTS 3 THROUGH 118, The Journal of chemical physics, 106(9), 1997, pp. 3607-3612
The core-electron density in a molecule is defined as a sum of perfect
ly transferable, spherically symmetrical atomic contributions rho(AC)(
Z,N,r). Analytical functions can be fitted to rho(AC)(Z,N,r) with a ch
arge-conserving algorithm. The relativistic core-electron densities of
the elements 3 through 118, obtained from numerical multiconfiguratio
nal Dirac-Fock calculations, are accurately represented by linear comb
inations of 50 s-type Gaussian primitives arranged in even-tempered ba
sis sets. These representations are well suited for the augmentation o
f valence-electron densities produced by semiempirical methods and app
roaches involving effective core potentials. Calculations of the elect
ronic properties of atoms in the TiCl4 and CdH2 molecules that employ
such augmentation are presented. (C) 1997 American Institute of Physic
s.