Psi4 QM Geometry OptimizationΒΆ

Optimize 3D geometry of the input molecules using Psi4. By default this Floe assumes you have one conformer per record. If you would like to geometry optimize all conformers, make sure to turn the Split Conformer for Optimizations switch to On. Split conformers will be remerged into their original primary molecule. The Geometry optimization can be performed with or without all torsions constrained.

Extra Required Parameters

  • Split Conformer for Optimization (boolean) : For multi-conformer molecules, switch on to optimize each conformer separately. If Off, for a multi-conformer molecule only the first conformer will be optimized.
    Default: False
  • Geometry Optimization Output (dataset_out) : Dataset to store geometry optimized molecules.
    Default: gopt_output
  • Constrain Torsions (boolean) : Chose to constrain torsions around all rotatable bonds (On), otherwise (Off) all degrees of freedom will be optimized.
    Default: False
  • Failure Output (dataset_out) : Dataset to store records which fail during this Floe.
    Default: psi4_gopt_failures
  • Input Dataset (data_source) : The dataset(s) to read records from