Psi4 QM Property Calculation

Calculate properties of input molecules using Psi4. The user chooses a level of theory for the calculation one of the following properties:

  • Single-Point Energy

  • Ionization Potential (Vertical)

  • Ionization Potential (Adiabatic)

  • Electron Affinity (Vertical)

  • Electron Affinity (Adiabatic)

  • Single-Point Gradient

  • Dipole Moment


By default this Floe assumes you have one conformer per record. If you would like to calculate the property on all conformers of a multiconformer molecule, make sure to turn the ‘split conformers’ switch to True. Properties for split conformers will be remerged into their original primary molecule and the results will be found on the conformer record.

Extra Required Parameters

  • Failure Output (dataset_out) : Dataset to store records which fail during this Floe.
    Default: psi4_prop_failures
  • Input Dataset (data_source) : The dataset(s) to read records from
  • Psi4 Property Output (dataset_out) : Dataset to store output records with the calculated property.
    Default: output
  • Split Conformers (boolean) : For multi-conformer molecules, switch on to calculate the property for each conformer separately. If Off, for a multi-conformer molecule the property is only calculated on the first conformer.
    Default: False