[ase-users] thermochem

[Eugenio Furtado]

Dear ase users,


    Very simple question...I'm trying to obtain TD data for H2O molecule via ase.thermochemistry. It works fine for N2 (example provided in the website) ?, as expected. However, when I change N2 by H2O (or other nonlinear molecule) I got the following error:


  File "molecule.py", line 16, in <module>
    vib_energies = vib.get_energies()
  File "~/.local/lib/python3.6/site-packages/ase/vibrations/vibrations.py", line 364, in get_energies
    self.read(method, direction, **kw)
  File "~/.local/lib/python3.6/site-packages/ase/vibrations/vibrations.py", line 330, in read
    H[r] = .5 * (fminus - fplus)[self.indices].ravel()
IndexError: index 2 is out of bounds for axis 0 with size 2

Any hint?

Thank you in advance,
Gene

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