Organic crystal structure prediction

Price SSL, Price LS (2005) Modelling Intermolecular Forces for Organic Crystal Structure Prediction 115 81-123... 

Table 1 Overview of programs developed for organic crystal structure prediction by searching for minima in the lattice energy. The types of molecules for which the program was originally developed are given, though all programs with emboldened names were used in the blind tests and so have been used for a wider range of systems (Fig. 4).

Modelling Intermolecular Forces for Organic Crystal Structure Prediction... 

Crystal structure prediction The field of organic crystal structure prediction remains one of the best testing grounds for intermolecular potentials. Acciuades need not be as high as that needed for spectroscopic calculations, but the effects of molecular flexibility and many-body non-additivity need to be accounted for. See Price (2008, 2009) for recent reviews of this subject. For a description of dispersion-corrected DFT methods specially parametrized for organic crystals see Neumann and Perrin (2005). For a comprehensive examination of the role of detailed distributed multipole models in this field see Day et al. (2005). 

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