Hi PSI4 users,
I have tried calling NO analysis with the command
But I had the error message:
An error has occurred Py-side
<type ‘exceptions.NameError’>: global name ‘lowername’ is not defined: File “”, line 32, in
File “/home/chester/miniconda2/share/psi4/python/driver.py”, line 960, in property
wfn = procedures[‘property’][lowername](lowername, **kwargs)
File “/home/chester/miniconda2/share/psi4/python/proc.py”, line 1913, in run_scf_property
if lowername == ‘hf’:
I tried to find what “lowername” is, but with no luck. I wonder where went wrong with this.
What are you trying to do? Is this a UHF-NO computation?
I think what I want to ask is how to correctly invoke a property calculation with SCF, not just for NO analysis. For example,
is correct while
is not. I wonder where the problem is.
The property keyword is under discussion right now, I believe (am I correct, @loriab, @dgasmith?). It was, as you’ve seen, originally constructed for use with the CC codes, but we don’t yet have properties like polarizabilities or optical rotations working at the Hartree-Fock or DFT levels.
Yes, how properties are handled in Psi4 is on our TODO list. You can view all available properties for each method here.
I have checked that löwdin charge computation should be supported by scf; but when I use
property (‘scf’, properties = [‘lowdin_charges’]
the output is still an error. So I wonder where the problem is.
To circumvent the first problem you cannot have a space between
(. The call must be:
property('scf', properties = ['lowdin_charges'])
That being said, it looks like SCF was never setup correctly to work with OEProp. You can either have a line that looks like
set print 3 to increase the print level, or you can execute the following small script:
scf_e, scf_wfn = energy('scf', return_wfn=True)
oeprop = psi4.OEProp(scf_wfn)