Psi4 QM Vacuum Entropy Floe

This Floe uses a finite difference method to compute Hessian from Psi4 single point gradients. Those Hessians are used to compute an entropic contribution to the free energy at room temperature (298K).

The method and basis set that was used for geometry optimization of input structure, should be used for the hessian calculation in this Floe. Any dataset created in a Psi4 Floe has the field ‘Psi4 Method/Basis’ from that calculation.

The default behavior of this Floe is to treat each input record as a different conformer of the same molecule. Then a single record is output with the entropic contribution to the gas phase free energy. However, if you would like to compute vacuum entropies for mole one molecule, make sure that all conformers of that molecule have the same value in a structure ID field which can be specified below.

Extra Required Parameters

  • Failure Output (dataset_out) : Dataset to store records which fail during this Floe.
    Default: vacuum_entropy_fail
  • Database Molecules (data_source) : Dataset containing records with optimized conformers,

such as output from a local minima search.

  • Psi4 Entropy Output (dataset_out) : Dataset containing records with Psi4 calculated entropies.
    Default: vacuum_entropy