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Recently we have developed a robust, basis-space implementation of theiterated stockholder atoms (BS-ISA) approach for defining atoms in a molecule.This approach has been shown to yield rapidly convergent distributed multipoleexpansions with a well-defined basis-set limit. Here we use this method as thebasis of a new approach, termed ISA-Pol, for obtaining non-local distributedfrequency-dependent polarizabilities. We demonstrate how ISA-Pol can becombined with localization methods to obtain distributed dispersion models thatshare the many unique properties of the ISA: These models have a well-definedbasis-set limit, lead to very accurate dispersion energies, and, remarkably,satisfy commonly used combination rules to a good accuracy. As these models arebased on the ISA, they can be expected to respond to chemical and physicalchanges naturally, and thus they may serve as the basis for the next generationof polarization and dispersion models for ab initio force-field development.

ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure