Efficient optimization of van der Waals parameters from bulk properties

@article{Burger2013EfficientOO,
  title={Efficient optimization of van der Waals parameters from bulk properties},
  author={Steven K. Burger and G. Andr{\'e}s Cisneros},
  journal={Journal of computational chemistry},
  year={2013},
  volume={34 27},
  pages={2313-9}
}
Due to the computational cost involved, when developing a force field for new compounds, one often avoids fitting van der Waals (vdW) terms, instead relying on a general force field based on the atom type. Here, we provide a novel approach to efficiently optimize vdW terms, based on both ab initio dimer energies and condensed phase properties. The approach… CONTINUE READING