Molecules can often adopt in multiple distinct crystal structures, or polymorphs, with resulting changes in physical properties. Crystal structure prediction is increasingly capable of predicting the landscape of potential crystal polymorphs. The harder challenge is to predict not only what structures can occur, but under what thermodynamic conditions will those structures be favored? We have developed fragment-based electronic structure modeling techniques which enable prediction of these crystal structures and thermochemical properties with high-level electronic structure methods at finite temperatures and pressures. This talk will discuss the key challenges and strategies for achieving the kJ/mol accuracy frequently required when studying polymorph thermochemistry and phase diagrams. We will discuss our recent successful ab initio prediction of the methanol polymorph phase diagram [1] along with on-going efforts to make successful polymorph phase diagram prediction viable for more complicated organic molecules.

First-principles thermochemistry and phase diagrams of polymorphic molecular crystals

2019 Spring National Meeting

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