XSAPT+aiD Interaction Energies and Energy Decomposition Analysis

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Benchmark-quality intermolecular interaction energies.
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Energy decomposition analysis provides a powerful interpretive utility.
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Unfolds interaction energies into contributions from electrostatics, Pauli repulsion, polarization, and London dispersion.
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A fully many-body interaction energy protocol:
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Accounts for many-body polarization effects via charge embedding.
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Soon to include many-body dispersion interactions (MBD+esDQ potential) in Q-Chem v5.3.
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Cost scales with monomer size; no need for supersystem calculations.
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Faster than supersystem DFT for the DNA complex shown above (4,651 basis functions)
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Trivially parallelizable across fragments.
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Capable of high-accuracy interaction energies in systems larger than 10,000 basis functions.