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Dataset . 2022
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Dataset . 2022
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https://doi.org/10.5281/zenodo...
Dataset . 2022
License: CC BY
Data sources: Sygma
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Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties

Authors: Johannes Hoja; Alexander List; A. Daniel Boese;

Supporting Data for: A 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 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 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 evaluate this approach for the X23 benchmark set of molecular crystals by approximating a periodic hybrid density functional (PBE0+MBD) by embedding multimers into less expensive calculations using a generalized-gradient approximation (GGA) functional (PBE+MBD). We show that trimer interactions are crucial for accurately approximating lattice energies within 1 kJ/mol and might also be needed for further improvement of lattice constants and hence cell volumes. Finally, vibrational properties are already very well captured at the monomer and dimer level, making it possible to approximate vibrational free energies at room temperature within 1 kJ/mol. This supporting dataset includes results of PBE0+MBD, PBE+MBD, 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.

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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