Rules for Minimal Atomic Multipole Expansion of Molecular Fields
Chemical Physics
2009-11-10 v1 Atomic and Molecular Clusters
Biological Physics
Computational Physics
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.
Cite
@article{arxiv.physics/0311097,
title = {Rules for Minimal Atomic Multipole Expansion of Molecular Fields},
author = {E. V. Tsiper and K. Burke},
journal= {arXiv preprint arXiv:physics/0311097},
year = {2009}
}
Comments
3.5 pages, 3 color PS figures embedded