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
O
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)
cubeprop(wfn)
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