抄録
Ab initio structure prediction of molecular crystals is polarized between the potentially high impact on materials design on one side, and the limitations of the currently available methods and theoretical models on the other side. In some way organic pigments offer an escape from these limitations because of their low molecular flexibility.
The focus of this paper is to exemplify pragmatic approaches in this subject, which include the validation of force fields and the analysis of specific intermolecular interactions. A calculation of possible crystal structures of a terrylene derivative is described and the predictive power of such a global minimization discussed with respect to energy ranking and knowledge-based selection criteria.
