Creating .cube files

In order to learn how to create .cube files of orbitals, I attempted to run the input file given in the manual:

molecule h2o {
0 1
H 1 1.0
H 1 1.0 2 104.5

set basis cc-pvdz
set scf_type df
set freeze_core True
set cubeprop_tasks [‘orbitals’]
set cubeprop_orbitals [5,6,-5,-6]

E, wfn = energy(‘scf’, return_wfn=True)

The run error I obtained was:

Traceback (most recent call last):
File “”, line 28, in
TypeError: ‘float’ object is not utterable

I would appreciate help with this.

Thank you.

Gerry Hoffman

It looks like you are running an older version of Psi4 where the return_wfn argument is not supported. The following may work:

E = energy('scf')

or update to the latest version Psi4.