Transferability of quantum topological atoms in terms of electrostatic interaction energy

Understanding atomic transferability is important to guide the design of a force field. Atoms in molecules are defined and computed according to the theory of quantum chemical topology (QCT). The electron density associated with such topological atoms is conveniently described by high-rank multipole moments. Here, we assess the transferability of atoms by means of their electrostatic interaction energy, using a convergent multipole expansion. The test systems are (H2O)3 and serine...(H2O)5. The effect of a varying electron density cutoff (i.e., truncating the atoms) is discussed and the effect of polarization is quantified. © 2006 American Chemical Society.