Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.

@article{Grimme2007DensityFT,
  title={Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.},
  author={Stefan Grimme and Jens Antony and Tobias Schwabe and Christian M{\"u}ck-Lichtenfeld},
  journal={Organic & biomolecular chemistry},
  year={2007},
  volume={5 5},
  pages={741-58}
}
Kohn-Sham density functional theory (KS-DFT) is nowadays the most widely used quantum chemical method for electronic structure calculations in chemistry and physics. Its further application in e.g. supramolecular chemistry or biochemistry has mainly been hampered by the inability of almost all current density functionals to describe the ubiquitous attractive long-range van der Waals (dispersion) interactions. We review here methods to overcome this defect, and describe in detail a very… CONTINUE READING
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