Dipole preserving and polarization consistent charges

@article{Zhang2011DipolePA,
  title={Dipole preserving and polarization consistent charges},
  author={Peng Zhang and Peng Bao and Jiali Gao},
  journal={Journal of computational chemistry},
  year={2011},
  volume={32 10},
  pages={2127-39}
}
A method for estimating dipole preserving and polarization consistent (DPPC) charges is described, which reproduces exactly the molecular dipole moment as well as the local, atomic hybridization dipoles determined from the corresponding wave function and can yield accurate molecular polarization. The method is based on a model described by Thole and van… CONTINUE READING