Absolutely Localized Molecular Orbitals Based Energy Decomposition Analysis (ALMO-EDA) for Intermolecular Binding Interactions

  • DFT-based ALMO-EDA allows users to:

    • Quantify the following 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 complex’s structural and vibrational properties through geometry optimization and harmonic frequency analysis on each intermediate potential energy surface.

  • Useful ALMO-EDA extensions:

    • DFT-based ALMO-EDA for bonded interactions;

    • ALMO-EDA for second-order Møller-Plesset perturbation theory;

    • ALMO-EDA for interactions involving excited state molecules described by TDDFT/TDA.

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