Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Abstract
Two recently introduced self-consistent Hirshfeld procedures for obtaining atoms in molecules are compared in detail. The Hirshfeld-I scheme introduces self consistency by requiring that the atomic population of the promolecular atom is equal to that of the atom-in-the-molecule. In the iterated stockholder atoms (ISA) approach, self consistency is obtained by requiring that for every value of the radius of a sphere around every