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.
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.
Sure. I think I’ve fixed the vibration bug in Open Babel, but it never hurts to have more files (and types of calculations).
Orca has a company behind it for commercial licenses - they got in touch but since I didn’t attend WATOC or ACS in person, I’ll have to reach out again.
Anything in particular may be helpful?
Small molecules in STO-3G or you already have those?
MOs, vibration files, molden?
Vibrations were a specific problem. Calculations with MOs and CIS / TDDFT would be great.
Eventually, I’d like to support the MKL format so people don’t have to export molden, but at the moment Orca is the only program writing MKL so… it’s not high priority.
Oh, you also mentioned an Orca
.out file that you could drag onto Avogadro 1 and it would read the orbitals?
There was an “Orca-enhanced Avogadro” that evidently would read the MOs directly from the output. I’d be very curious to get a few output files in which this works.
Bob Hansen (of Jmol) and I were discussing this recently, and we’re not entirely sure how it works - so having some example files would be a big help.
Yep, if you include
PrintMOs and PrintBasis in input file.
Also this is for regular Avo1.2, not enhanced one.