Dear PSI4 community,
I have a trouble of obtaining the ref_wfn from the CASSCF procedure. I noticed that psi4.driver.scf_helper() can be used to return the ref_wfn of a SCF calculation. Do we have similar functions which instead work for the CASSCF?
Thanks
You should never have to call scf_helper
manually.
Any time you call energy
, you should be able to pass return_wfn = True
to get the wavefunction object, as described here. Thatโs the CASSCF wavefunction. You should be able to call the Wavefunction objectโs reference_wavefunction
method to get the HF wavefunction we use for the guess orbitals.
Can I ask what part of the documentation was confusing? I have a guess, but want to see if Iโm right before devoting the energy to make the necessary documentation improvements.