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 toDefault: Gaussian_Gopt_Failures Gaussian Output (dataset_out) : Output dataset to write toDefault: 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