Energy partitioning for fuzzy atoms

The total energy of a molecule is presented as a sum of one-and two-atomic energy components m terms of fuzzy atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another. By proper definitions the energy components are on the chemical energy scale. The method is realized by using Becke's integration scheme and weight function permitting very effective numerical integrations. (C) 2004 American Institute of Physics.