Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.

ABSTRACT: Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for the relevant systems. These expensive periodic calculations can be circumvented by the usage of 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 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 evaluate this approach for the X23 benchmark set of molecular crystals by approximating a

SUBMITTER: Hoja J 

PROVIDER: S-EPMC10782452 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature