Psi4 HF3c Dipole MomentΒΆ

Category Paths

  • Solution-based/Small Molecule Lead-opt/QM Analysis

  • Task-based/Quantum Mechanics

  • Role-based/Computational Chemist

  • Product-based/Quantum Mechanics/Psi4

Description

Floe to update a current dataset with a dipole moment calculated at the HF3c level. If you wish to change the property being calculated or the method and basis set please use the Psi QM Property Calculation Floe. Note - Updater Floes cannot add Vectors, if you want a dipole vector, you will need to run the Psi4 QM Property Calculation Floe and create a new dataset.

Parameter title in user interface (promoted name)

  • Input Dataset (data_in) type: data_source: The dataset(s) to read records from