Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms

@article{Gilson2003FastAO,
  title={Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms},
  author={Michael K. Gilson and Hillary S. R. Gilson and Michael J. Potter},
  journal={Journal of chemical information and computer sciences},
  year={2003},
  volume={43 6},
  pages={1982-97}
}
A fast, accurate method of assigning partial atomic charges is described. The method is based upon the concept of electronegativity equalization and is parametrized to fit electrostatic potentials obtained from ab initio quantum calculations. A novel algorithm for identifying alternate resonance forms is used to ensure that chemically equivalent atoms are assigned equal charges. The resulting charges are independent of conformation, yield good agreement with ab initio electrostatic potentials… CONTINUE READING