Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.

@article{Turner2014AccurateAE,
  title={Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.},
  author={Michael J. Turner and Simon Grabowsky and Dylan Jayatilaka and Mark A. Spackman},
  journal={The journal of physical chemistry letters},
  year={2014},
  volume={5 24},
  pages={4249-55}
}
The energy of interaction between molecules is commonly expressed in terms of four key components: electrostatic, polarization, dispersion, and exchange-repulsion. Using monomer wave functions to obtain accurate estimates of electrostatic, polarization, and repulsion energies along with Grimme's dispersion corrections, a series of energy models are derived by fitting to dispersion-corrected DFT energies for a large number of molecular pairs extracted from organic and inorganic molecular… CONTINUE READING