Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure

Alston J. Misquitta, Anthony J. Stone, Farhang Fazeli

The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. {\bf 2008}, 5909 (2008)) offers a powerful method for defining atoms in…