Num_frozen_uocc not picked up by Python API

#1

Doing the following in Python:

hf_energy = psi4.energy(‘hf/sto-6g’, molecule=mol, return_wfn=False)
psi4.set_options({‘num_frozen_docc’ : ‘2’, ‘num_frozen_uocc’ : ‘4’, ‘active’ : ‘4’})
cc_energy = psi4.energy(‘ccsd/sto-6g’, molecule=mol, return_wfn=False)
ci_energy = psi4.energy(‘fci/sto-6g’, molecule=mol, return_wfn=False)

Both the CI and CC do pick up the freezing of the core doubly occupied orbitals, but not the virtuals. Maybe this is not the right approach?

#2

Those parameters are not for CI/MCSCF. The DetCI module uses an extended set of orbital parameters that can be found in the docs here.

#3

Figured it out:

psi4.set_options({‘frozen_docc’: [2], ‘frozen_uocc’ : [4]})

works. Key was not using variables but true arrays.