Elsevier, Chemical Physics Letters, 2-3(338), p. 180-188
DOI: 10.1016/s0009-2614(01)00224-x
Full text: Download
The accuracy of a novel approach for evaluating induction energies is probed. Fully distributed polarizability models obtained within the theory of atoms in molecules (AIM) of Bader are used to generate large grids of induction energies much more rapidly than with a ®nite perturbation approach. Next, compact models of distributed polariz-abilities are ®tted to reproduce the target induction energies. Test calculations show that this method, based on one second-order Mùller±Plesset (MP2) calculation and the subsequent determination of fully distributed polarizabilities, is able to provide compact, yet optimal distributed polarizability models. Ó 2001 Elsevier Science B.V. All rights reserved.