Gaussian QM Single Point Energy

Calculate the single point energy of a molecule (or conformers) using Gaussian. Choose a level of theory for the calculation and the settings for implicit solvent.

This calculation will not generate 3d conformers for the input molecule, only calculates the energy on the input conformer(s).

By default this Floe assumes you have one conformer per record. If you would like to calculate the energy on all conformers of a multi-conformer molecule, make sure to turn the Split Conformers switch to True. Energies computed for split conformers will be merged back into their original primary molecule and the results will be found on the conformer record (must be expanded to view in Spreadsheets).

The default Hardware Requirements should be sufficient for most drug like molecules at the default level of theory, consider changing these settings when running calculations with a larger basis set. The ‘Gaussian SPE Calculator’ cube has metrics enabled which can be monitored during a calculation to verify the settings are sufficient.

At this time, only single point energy calculations can be performed. Options for other properties will be available in the future. If you need to compute another property at this time, see the ‘Gaussian QM Run Input Files’ Floe to run any calculation with a Gaussian input file.

Extra Required Parameters

  • Split Conformers (boolean) : For multi-conformer molecules, switch on to calculate the property for each conformer
    Default: False
  • Failure Output (dataset_out) : Output dataset to write to
    Default: Gaussian_SPE_Failures
  • Input Dataset (data_source) : The dataset(s) to read records from
  • Split Conformers (boolean) : For multi-conformer molecules, switch on to calculate the property for each conformer
    Default: False
  • Gaussian Output (dataset_out) : Output dataset to write to
    Default: Gaussian_SPE