Abstract
New sets of empirical D3 and many-body dispersion parameters to be used with the density-functional tight-binding method have been derived. These sets are aimed at a better description of cell volumes of molecular crystals. The validation of these parameters against the extended data set of molecular crystals resulted in better geometric and slightly worse energetic characteristics. A comparison between the empirical D3 and many-body dispersion schemes in describing the properties of molecular crystals yielded almost identical results. The proposed parameters should serve as a useful tool for further investigations of molecular crystal properties.
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