Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development.

  title={Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development.},
  author={Toon Verstraelen and Steven Vandenbrande and Farnaz Heidar-Zadeh and Louis Vanduyfhuys and V{\'e}ronique Van Speybroeck and Michel Waroquier and Paul W. Ayers},
  journal={Journal of chemical theory and computation},
  volume={12 8},
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 atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using the distributed nature of the electron cloud and atomic multipoles. In this work, an electrostatic force field is defined through a concise approximation of the electron density, for which the Coulomb interaction is trivially evaluated. This approximate "pro… 

Comment on "Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development"

Verstraelen et al. (J. Chem. Theory Comput. 12 (2016) 3894-3912) recently introduced a new method for partitioning the electron density of a material into constituent atoms. Their approach falls

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