ArticleJournal of chemical theory and computation2024
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Adiabatic Connection Methods Applied to Molecular Crystals.Journal of chemical theory and computation · 2026Article
- BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs.Crystal growth & design · 2026Article
- Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations.Journal of chemical theory and computation · 2025Article
- Multi-Level Coupled-Cluster Description of Crystal Lattice Energies.Journal of chemical theory and computation · 2025Article
- The seventh blind test of crystal structure prediction: structure ranking methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Dissociation Energies via Embedding Techniques.The journal of physical chemistry. A · 2024Article
- Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.Journal of chemical theory and computation · 2024Article
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3 authors.
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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 periodic hybrid density functional (PBE0+MBD) by embedding multimers into less expensive calculations using a generalized-gradient approximation 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, the 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.
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