title: Accurate and robust molecular crystal modeling using fragment-based electronic structure methods.
abstract: Accurately modeling molecular crystal polymorphism requires careful treatment of diverse intra- and intermolecular interactions which can be difficult to achieve without the use of high-level ab initio electronic structure techniques. Fragment-based methods like the hybrid many-body interaction QM/MM technique enable the application of accurate electronic structure models to chemically interesting molecular crystals. The theoretical underpinnings of this approach and the practical requirements for the QM and MM contributions are discussed. Benchmark results and representative applications to aspirin and oxalyl dihydrazide crystals are presented.
authors.affiliation: Department of Chemistry, University of California, Riverside, CA, 92521, USA, gregory.beran@ucr.edu.
authors.forename: Gregory J O
authors.initials: GJ
authors.lastname: Beran
authors.forename: Shuhao
authors.initials: S
authors.lastname: Wen
authors.forename: Kaushik
authors.initials: K
authors.lastname: Nanda
authors.forename: Yuanhang
authors.initials: Y
authors.lastname: Huang
authors.forename: Yonaton
authors.initials: Y
authors.lastname: Heit
mesh_terms: D001241:Aspirin / Q000737:chemistry; D003460:Crystallization; D018360:Crystallography, X-Ray; D004583:Electrons; D006834:Hydrazines / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006834:Hydrazines; D001241:Aspirin