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.