Psi4 QM Interaction EnergyΒΆ

Computes an interaction energy for molecules with multiple components. The interaction energy equals the difference between the energy of the complex and the individual monomers.

For a dimer with molecule A and molecule B, the interaction energy is given as

E(interaction) = E(complex) - E(A) - E(B).

This is true for any number of molecules in the systems so interaction energy in general is calculated as:

E(interaction) = E(complex) - Sum{E(component i)}.

This Floe assumes that there is one conformer of the primary molecule in each record. If a multi-conformer molecule is provided then the interaction energy will only be computed for the first conformer.

Extra Required Parameters

  • Psi4 Interaction Output (dataset_out) : Dataset to store computed interaction energies.
    Default: output
  • Input Dataset (data_source) : The dataset(s) to read records from
  • Failure Output (dataset_out) : Dataset to store records which fail during this Floe.
    Default: psi4_interaction_failures