Molecular Interactions

DFT-based ALMO Energy Decomposition Analysis

  • Quantify various contributions to intermolecular binding energy:

    • Permanent electrostatics (ELEC)
    • Pauli repulsion (PAULI)
    • Dispersion (DISP)
    • Polarization (POL)
    • Charge-transfer (CT)
    • Solvation energy (when implicit solvent model is used)
  • Analyze shifts in structural and vibrational properties through geometry optimization and harmonic frequency analysis

Extended Symmetry-adapted Perturbation Theory (XSAPT)

  • The SAPT approach affords a natural partition of intermolecular interaction energies

    • Electrostatic (elst)
    • Exchange (exch)
    • Induction (ind)
    • Exchange-induction (exch-ind)
    • Dispersion (disp)
    • Exchange-dispersion (exch-disp)
  • SAPT/cDFT provides stable and physically motivated energy decomposition

  • XSAPT describes many-body effects beyond two-body level

  • XSAPT with many-body-dispersion implementation is a promising method for supramolecular assemblies