most citedTowards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods

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physics.chem-ph2018★ 22 cited

Towards Hybrid Density Functional Calculations of Molecular Crystals via Fragment-Based Methods

Oleksandr A. Loboda, Grygoriy A. Dolgonos, A. Daniel Boese

We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular cr…