화학공학소재연구정보센터
Chemical Physics Letters, Vol.718, 7-11, 2019
Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals
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.