Dear all,
Is the main difference between the wavefunction object obtained from calling frequency()
vs. that obtained from energy()
that the former also contains harmonic vibrational frequency information?
The following does not work:
E, wfn = energy(level_of_theory, return_wfn=True)
wfn.frequencies.get(0) # wfn.frequencies is NoneType
while this works:
E, wfn = frequency(level_of_theory, return_wfn=True)
wfn.frequencies.get(0) # works as expected