Prediction of Organic Crystal Structure, Thermodynamics, and Solubility

Prediction of Organic Crystal Structure, Thermodynamics, and Solubility 

Prediction of thermodynamically stable crystal structures from chemical composition requires a potential energy function capable of distinguishing between large numbers of structures that are closely spaced in thermodynamic stability. In this section, we restrict our focus to energy models that explicitly account for electronic polarization classically and neglect the more expensive electronic structure methods sometimes used to (re)score favorable structures. -  

The vast majority of CSP has been limited to using intermolecular potentials that lack explicit inclusion of polarization,although its importance has become a topic of interest.Nonpolarizable force fields, based on fixed partial charges or fixed atomic multipoles, must implicitly account for the 20-40% of the lattice energy attributable induction. On the contrary, polarizable models such as the AMOEBA force field for organic molecules 

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