Crystal packing plays a critical role in molecular materials ranging from pharmaceuticals to organic semiconductors. Reliable molecular crystal modeling requires a careful theoretical balance between intramolecular forces and the various types of intermolecular interactions.  We have developed a fragment-based QM/MM method capable of performing high-quality molecular crystal predictions. In this talk, we will demonstrate the basic capabilities of this approach and then examine several interesting crystal examples such as aspirin and oxalyl dihydrazide. Particular attention will be focused on the theoretical requirements for robust predictions of the small energy differences inherent to polymorphic crystals and how we can extract insights into the important interactions that govern the crystal packing.

Robust molecular crystal modeling: What does it take to achieve predictive accuracy?

245th National Meeting (2013)

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