Open KonstantinUshenin opened 5 months ago
Thanks for the report. This looks like it should be an simple syntax fix, but I'm not able to reproduce the error on a recent v1.9 psi4. That is, the below runs to completion. Is this the same portion of the code that you hit the error with? Or had you added anything more to the script? Thanks!
import psi4
he_dimer = """
He
--
He 1 **R**
"""
distances = [2.875, 3.0, 3.125, 3.25, 3.375, 3.5, 3.75, 4.0, 4.5, 5.0, 6.0, 7.0]
energies = []
for d in distances:
# Build a new molecule at each separation
mol = psi4.geometry(he_dimer.replace('**R**', str(d)))
# Compute the Counterpoise-Corrected interaction energy
en = psi4.energy('MP2/aug-cc-pVDZ', molecule=mol, bsse_type='cp')
# Place in a reasonable unit, Wavenumbers in this case
en *= 219474.6
# Append the value to our list
energies.append(en)
print("Finished computing the potential!")
I tried to repeat: https://github.com/psi4/psi4numpy/blob/master/Tutorials/01_Psi4NumPy-Basics/1b_molecule.ipynb
I got an error: