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,


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.

do you still need them?

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.

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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.

It seems to be that Avogadro doesn’t read UTF-16 encoded files. But ORCA creates files in UTF-16 encoding. So I just converted ORCA’s out-files to UTF-8 using Notepad++ - and everything worked fine.

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I don’t think I’ve encountered a UTF-16 encoded output from ORCA 5. Can you link to one please?

“Can you link to one please?”
Here the one.
File “orcamanual.inp” created using data in ORCA 5.0.3 manual, “IR Spectra” chapter. So “orcamanual.out” is native ORCA’s.out file. Avogadro can’t read this file, moreover - orca_mapspc.exe can’t read this .out and drops off with the message “Error: cannot find keyword : IR SPECTRUM”. Notepade++ indicates that .out file encoding is UTF-16. After converting to UTF-8 (“orcamanual_cnvrtd.out”) all are Ok, Avogadro and orca_mapspc.exe work fine.

Operation system Windows 10/11, win64.

Thanks; your suggestion solved my problem.
Just open the out file with Notepad ++ and in the main menu bar go to Encoding and select UTF-8.

dear user,
i’m also facing a similar issue. Avogadro is not able to display the molecular orbitals from an ORCA5.0.3 output file. Can somebody suggest a solution for this or is there any compatible GUI other than avogadro for ORCA5.0.3

Sure. You can use orca_2mkl to write a Molden file.

We’re working with the Orca developers, but at the moment I don’t have a whole lot of help on code contributions for Avogadro. I understand a lot of people liked the “directly read Orca output” features … but without some help to adapt that to Avogadro 2, it will probably have to wait until my spring teaching finishes at the end of April.

ok thank you sir
but could you be more elaborate as i’m very new to orca and avogadro
is that you mean to use “orca_2mkl” as a command to generate MOs?

The orca_2mkl command can be used to generate a Molden file from the .gbw checkpoint file from an Orca calculation, for example if your calculation was benzene.inp and generated benzene.gbw then you use:

orca_2mkl benzene -molden

You’ll get a Molden file that you can open in Avogadro and generate orbital surfaces, etc.

thankyou so much sir
Sir, i hope its ok if i would clarify one more doubt
could pls instruct me in generating uv-vis spectra of a molecule using orca5.0.3
because even after watching tutorials as well, orca is not able to open my file
cant really understand whats the error

This isn’t the Orca forum: ORCA Forum - Portal

If you have done a TD-DFT calculation for example, you can use:
orca_mapspc jobname.out ABS -eV -x03 -x11

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