title: Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure.
abstract: The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. 2008, 5909) offers a powerful method for defining atoms in a molecule. However, the real-space algorithm is known to converge very slowly, if at all. Here, we present a robust, basis-space algorithm of the ISA method and demonstrate its applicability on a variety of systems. We show that this algorithm exhibits rapid convergence (taking around 10-80 iterations) with the number of iterations needed being unrelated to the system size or basis set used. Further, we show that the multipole moments calculated using this basis-space ISA method are as good as, or better than, those obtained from Stone's distributed multipole analysis (J. Chem. Theory Comput. 2005, 1, 1128), exhibiting better convergence properties and resulting in better behaved penetration energies. This can have significant consequences in the development of intermolecular interaction models.
authors.affiliation: School of Physics and Astronomy, Queen Mary University of London , London E1 4NS, United Kingdom.
authors.forename: Alston J
authors.initials: AJ
authors.lastname: Misquitta
authors.affiliation: University Chemical Laboratory , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Anthony J
authors.initials: AJ
authors.lastname: Stone
authors.affiliation: School of Physics and Astronomy, Queen Mary University of London , London E1 4NS, United Kingdom.
authors.forename: Farhang
authors.initials: F
authors.lastname: Fazeli