Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models

The accuracy of a novel approach for evaluating induction energies is probe d. Fully distributed polarizability models obtained within the theory of at oms in molecules (AIM) of Bader are used to generate large grids of inducti on energies much more rapidly than with a finite perturbation approach. Nex t, compact models of distributed polarizabilities are fitted to reproduce t he target induction energies. Test calculations show that this method, base d on one second-order Moller-Plesset (MP2) calculation and the subsequent d etermination of fully distributed polarizabilities, is able to provide comp act, yet optimal distributed polarizability models. (C) 2001 Elsevier Scien ce B.V. All rights reserved.