Gaussian QM Geometry Optimization

Optimize the 3D geometry of the input molecules (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 optimizes the existing geometries.

By default this Floe assumes you have one conformer per record. If you would like to optimize all conformers of a multi-conformer molecule, make sure to turn the Split Conformers switch to True. Optimized geometries 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 Geometry Optimizer Cube’ cube has metrics enabled which can be monitored during a calculation to verify the settings are sufficient.

At this time, only a full geometry optimization can be performed. Options for constraints in the optimization will be available in the future. If you need to perform a constrained optimization at this time, see the ‘Gaussian QM Run Input Files’ Floe to run any calculation with a Gaussian input file.

Extra Required Parameters

  • Input Dataset (data_source) : The dataset(s) to read records from
  • Failure Output (dataset_out) : Output dataset to write to
    Default: Gaussian_Gopt_Failures
  • Gaussian Output (dataset_out) : Output dataset to write to
    Default: Gaussian_Gopt
  • Split Conformer (boolean) : For multi-conformer molecules, switch on to optimize each conformer separately.
    Default: False
  • Split Conformer (boolean) : For multi-conformer molecules, switch on to optimize each conformer separately.
    Default: False