[ase-users] thermochem

[Ask Hjorth Larsen]

Dear Eugenio,

Am Do., 23. Jan. 2020 um 19:50 Uhr schrieb Eugenio Furtado via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> 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

Perhaps there are some stale picklefiles in the working directory.  Be
sure to delete those.  (We should of course improve this situation.)

Best regards
Ask

>
> Any hint?
>
> Thank you in advance,
> Gene
>
>
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