Atomic density radial functions from molecular densities

Stockholder atom densities are projected onto nucleus-centered spherical harmonics to derive radial basis functions that are applicable for modeling atoms in molecules. The method, providing an exact representation of the molecular density in terms of one-center contributions, can be used to predict electrostatic properties of large systems and to improve density fitting to X-ray diffraction data. (C) 2004 Elsevier B.V. All rights reserved.