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A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter

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  • معلومة اضافية
    • بيانات النشر:
      International Union of Crystallography, 2023.
    • الموضوع:
      2023
    • Collection:
      LCC:Crystallography
    • نبذة مختصرة :
      The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a new single-parameter interaction energy model (CE-1p), extending the previous CrystalExplorer energy model and calibrated using density functional theory (DFT) calculations at the ωB97M-V/def2-QZVP level over 1157 intermolecular interactions from 147 crystal structures. The new model incorporates an improved treatment of dispersion interactions and polarizabilities using the exchange-hole dipole model (XDM), along with the use of effective core potentials (ECPs), facilitating application to molecules containing elements across the periodic table (from H to Rn). This new model is validated against high-level reference data with outstanding performance, comparable to state-of-the-art DFT methods for molecular crystal lattice energies over the X23 set (mean absolute deviation 3.6 kJ mol−1) and for intermolecular interactions in the S66x8 benchmark set (root mean-square deviation 3.3 kJ mol−1). The performance of this model is further examined compared to the GFN2-xTB tight-binding model, providing recommendations for the evaluation of intermolecular interactions in molecular crystal systems.
    • File Description:
      electronic resource
    • ISSN:
      2052-2525
      20522525
    • Relation:
      http://scripts.iucr.org/cgi-bin/paper?S2052252523008941; https://doaj.org/toc/2052-2525
    • الرقم المعرف:
      10.1107/S2052252523008941
    • الرقم المعرف:
      edsdoj.91d530fed344a54b650c22029e5c293