• Corpus ID: 102299711

DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials

@article{Manz2015DDEC6AM,
  title={DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials},
  author={Thomas A. Manz and Nidia Gabaldon Limas},
  journal={arXiv: Chemical Physics},
  year={2015}
}
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis method suitable for being used as a default method in quantum chemistry programs. To address this challenge, we introduce a new atoms-in-materials method with the following nine properties: (1) exactly one electron distribution is assigned to each atom, (2… 

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