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Area of Science:

  • Computational chemistry
  • Materials science
  • Supramolecular chemistry

Background:

  • Non-covalent interactions are vital in materials and biological systems but are poorly understood at larger scales.
  • Current understanding is limited to small molecular systems, hindering accurate predictions for complex materials.

Purpose of the Study:

  • To discuss first-principles approaches for calculating reference interaction energies in large molecular complexes.
  • To assess the accuracy of these methods for supramolecular complexes and molecular crystals.
  • To evaluate widely used density functional theory (DFT) functionals.

Main Methods:

  • Quantum Monte Carlo (QMC)
  • Symmetry-adapted perturbation theory (SAPT)
  • Non-canonical coupled cluster theory (CC)
  • Random-phase approximation (RPA) methods

Main Results:

  • Identified accurate theoretical references for supramolecular complexes and molecular crystals.
  • Assessed the performance of various exchange-correlation functionals in DFT.
  • Provided a framework for evaluating high-level wavefunction-based methods.

Conclusions:

  • Accurate calculation of non-covalent interactions in large systems is achievable with advanced methods.
  • Improved reference data will drive the development of more predictive DFT functionals.
  • Future work should focus on refining these methods and expanding their application.