Rules for Minimal Atomic Multipole Expansion of Molecular Fields
arXiv:physics/0311097 · doi:10.1063/1.1640995
Abstract
A non-empirical minimal atomic multipole expansion (MAME) defines atomic charges or higher multipoles that reproduce electrostatic potential outside molecules. MAME eliminates problems associated with redundancy and with statistical sampling, and produces atomic multipoles in line with chemical intuition.
3.5 pages, 3 color PS figures embedded