Rules for Minimal Atomic Multipole Expansion of Molecular Fields
化学物理
2009-11-10 v1 原子与分子团簇
生物物理
计算物理
摘要
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.
引用
@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}
}
备注
3.5 pages, 3 color PS figures embedded