Error that i'm getting while trying to run psi4

1

I am trying to do a SAPT0 calculation. But, i think there is something wrong with my installation (which is why i labeled “Uncaregorized”, not "SAPT0). I used the input provided by Avogadro, in cartesian coordinates. When i tried to run, i got the following error:

File “/home/bruno/psi4conda/bin/psi4”, line 372, in
exec(content)
File “”, line 89, in
File “/home/bruno/psi4conda/lib/python3.8/site-packages/psi4/driver/wrapper_autofrag.py”, line 69, in auto_fragments
molecule.update_geometry()

AttributeError: ‘str’ object has no attribute ‘update_geometry’

Printing out the relevant lines from the Psithon → Python processed input file:
H 3.72644 0.30811 3.16269
H 2.71382 0.44178 1.68583
H 4.38910 1.03598 1.66004
“”“)
core.IO.set_default_namespace(”")
→ auto_fragments(‘’)
energy(‘sapt0’)

!--------------------------------------------------!
! !
! ‘str’ object has no attribute ‘update_geometry’ !
! !
!--------------------------------------------------!

But i really don’t know how to fix it. Any ideas?

2

Post a complete input file. Otherwise, there’s not much I can say.

See our advice on asking questions for what we expect.

4

Okay, thank you! I posted the input i used in my reply above. Can you tell if i did something wrong?

5

auto_fragments should never be called with an empty string argument. Was there something in the documentation that led you to think you were supposed to?

You’d be better off either supplying no argument. Best yet is to specify the fragments manually. Trimethylamine is one, and your conjugated system with six hydroxyl groups is the other.