Ben Levine and I at Stony Brook have been using Psi4 for a new Quantum Chemistry class we’ve launched this semester. You can see some course material here: Thomas Allison / SBU CHE525 · GitLab. It has been mostly really great, and the students have been able to do everything so far with the Psi4 API.
We are developing an exercise now where the students will scan a potential energy surface for an excited state and also calculate the transition dipole (or osc. strength etc.) to the ground state. I can converge the calculation OK and get reasonable results with eom-ccsd, but I can’t seem to figure out how to get the information returned to Python via the Psi4 API. Is it possible to have Psi4 return the excited state energies and other “properties” as variables/objects or is one stuck digging it out of the output file?
Perhaps it is possible to get it from the CCWavefunction object, but I couldn’t figure it out. Some example code would be helpful.