Preprint
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Abstract
Atomic partial charges appear in the Coulomb term of many force-field models
and can be derived from electronic structure calculations with a myriad of
Authors
Verstraelen T; Vandenbrande S; Heidar-Zadeh F; Vanduyfhuys L; Van Speybroeck V; Waroquier M; Ayers PW
Publication date
August 19, 2016
DOI
10.48550/arxiv.1608.05556
Preprint server
arXiv