| Autor: |
Dolgonos, Grygoriy A., Loboda, Oleksandr A., Boese, A. Daniel |
| Zdroj: |
The Journal of Physical Chemistry - Part A; 20240101, Issue: Preprints |
| Abstrakt: |
We report an alternative quantum mechanical:quantum mechanical (QM:QM) method to the currently used periodic density functional calculations including dispersion and investigate its performance with respect to main structural and energetic properties of the X23 set of molecular crystals. By setting the goal of reproducing reference periodic BLYP+D3 values and by embedding BLYP+D3 into DFTB, we obtain results similar to those of periodic BLYP+D3typically within 1–2% in lattice energies and ∼0.4% in cell volumes. The accuracy of this QM:QM method in comparison to DFTB+D and DFT+D for the X23 set of molecular crystals is discussed. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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