Dispersion-corrected density-functional theory (DFT) has substantially improved the accuracy with which candidate polymorphs can be modeled during the energy-ranking steps of a molecular crystal-structure prediction (CSP) protocol. However, due to the vast numbers of candidate crystal structures generated, the computational cost of plane-wave DFT methods remains prohibitive for full exploration of crystal energy landscapes. This has prompted the use of low-cost and composite electronic-structure methods during the intermediate stages of CSP. In this work, we will present a hierarchical approach, combining force fields and both finite-orbital and plane-wave DFT paired with the exchange-hole dipole moment (XDM) dispersion model. Application of this approach to chiral helicenes, which have utility in organic electronics, and to four pharmaceutical compounds (5-fluorouracil, naproxen, carbamazepine, and olanzapine) will be illustrated. Finally, the effect of the density-functional delocalisation error on CSP is highlighted for organic acid-base co-crystals.

Composite approaches for molecular crystal structure prediction using the XDM dispersion model

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.