Hi All,
I’ll like to share with you the availability of the following command line Psi4 scripts:
o Psi4CalculateEnergy.py
o Psi4CalculateInteractionEnergy.py
o Psi4CalculatePartialCharges.py
o Psi4CalculateProperties.py
o Psi4GenerateConformers.py
o Psi4GenerateConstrainedConformers.py
o Psi4PerformConstrainedMinimization.py
o Psi4PerformMinimization.py
o Psi4PerformTorsionScan.py
o Psi4VisualizeDualDescriptors.py
o Psi4VisualizeElectrostaticPotential.py
o Psi4VisualizeFrontierOrbitals.py
These scripts rely on the presence of Psi4 and RDKit in your environment. Please visit MayaChemTools for further details.
Your feedback is welcome.
Thanks,
Manish