I’m trying to do a geometry optimization with b3lyp/6-31g(d,p), and then get the HF orbitals at that geometry with, say, the cc-pvdz basis. My attempt is given below, but I think it’s simply assigning the KS orbitals to the wfn object. Is there something besides clean() that I need to do here?
psi4.core.set_output_file('output.dat', False)
psi4.set_options({'scf_type': 'pk', 'd_convergence': 1e-12})
psi4.optimize('b3lyp/6-31G(d,p)')
psi4.core.clean()
print(molecule.geometry().to_array())
psi4.core.set_output_file('output.dat', False)
psi4.set_options({'basis': str(basis), 'scf_type': 'pk', 'reference': 'rhf', 'd_convergence': 1e-12})
if molecule.multiplicity != 1:
psi4.set_options({'reference': 'uhf'})
self.hf_energy, wfn = psi4.energy('scf', return_wfn=True)