Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties

Accurate calculations of molecular crystals would be crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems. Therefore, these expensive periodic calculations are sometimes circumvented by the usage of quantum-mechanical embedding methods, in which for instance the periodic calculation is only performed at a lower-cost level and then monomer energies and dimer interactions are replaced by those of the higher-level method. Herein, we extend upon such a multimer embedding approach to enable energy corrections for trimer interactions and the calculation of harmonic vibrational properties up to the dimer level. We show that trimer interactions are crucial for accurately approximating lattice energies and might also be needed for a better description of lattice constants. Finally, vibrational properties are already very well captured at the dimer level.
 

This supporting dataset includes results of PBE0+MBD/light, PBE+MBD/light, and multimer embedding calculations for the X23 set of molecular crystals. See the included README.md file for more details. The related preprint can be found at https://doi.org/10.48550/arXiv.2209.02687.