Avogadro 1.2.0 does not read an output file from Orca 5.0.*

Dear Avogadro community,

I am using Avogadro 1.2.0 (Qt 4.8.7; OpenBabel 2.3.2) on Ubuntu 18.04. When trying to read output files from Orca 5 (tested with versions 5.0.1 and 5.0.3), I get the “Reading molecular file failed” error.

Alternatively, I tried to first load the *.xyz file, and then upload the *.out file using “Extension->Orca->Analyse Orca Output”. In this case, I am able to see the molecular orbitals and their energies (the files are here: ( test.zip ) ). However, if additionally calculating spectra, using, for example, TD-DFT, the mentioned above method does not work either ( tddft.zip ).

Can you please give me an idea of how this problem can be solved?
Thank you in advance.

Best regards,
Oleksii

1 Like

P.S. I also browsed through previous similar topics and found some suggestions (to re-code the .out file into ASCII ), or to convert to molden format using orca_2mkl. However, unfortunately, neither of these options worked.

There’s an “Orca-enhanced Avogadro” available from their site, but my understanding is that it doesn’t read all Orca5 files either. They’ve changed the output format, particularly to vibrations, etc.

I reached out on the Orca forum and am trying to get this worked out with the developers.

There’s not much I can do about Avogadro 1.2 - we can’t patch it. But at the moment, it’s not any better with Avogadro 1.96. At least in the latter case, you can install avogadro-cclib and read files via the cclib Python package, which has somewhat better support for Orca5.

At a minimum, I appreciate having some test files because I can work to update the parser.

In the meantime, please also raise this with the Orca forum too. For a long time, they collaborated with us … like the “Orca-enhanced Avogadro” but that person seems to have left or is working on something else.

Trust me, when I have a solution, I’ll definitely be posting about it here.