Thank you for all your hard work developing Avogadro2.
I believe this to be a bug with Avogadro:
(Please describe your bug or issue)
Environment Information
Avogadro version: Avogadro2 1.102.1 Nightly Build
Operating system and version: windows 11
Actual Behavior
On opening a Gaussian .out file, the following dialog appears:
“Error while reading file ‘C:/Users/~~.out’:”
I am unable to open the Gaussian output file in Avogadro2.
Steps to Reproduce
・File → Open or drug and drop the Gaussian .out file.
・Observe the error dialog indicating that the file cannot be read.
I have sent the file to you via message.
The file I sent contains a simple structure-optimized water monomer; however, the same error occurs regardless of the molecular size or complexity.
I apologize for my delayed response.
Since I do not usually work with .fchk files, I am not sure whether I can load them. I will try if I have time.
As far as I recall, I was able to read .xyz and .pdb files without any issues.
Could it be that I have misconfigured something on my side?
If I no longer have the .fchk or .chk file, but I do have the output file, is it possible to generate a new .fchk file without redoing the entire calculation? Probably not, but it’s worth asking.
This might have already been addressed in another thread, but I wanted to share my experience.
I am also unable to open .out files with Avogadro2 on Windows 11. As a workaround, I use OpenBabel to convert the final structure into an .xyz file.
If you’re just looking for the final structure, OpenBabel is a quick fix. If you need the orbitals, perhaps you could perform a single-point calculation on the optimized structure to get the .chk file.
Can you post an example file as well? I’d like to figure out why this isn’t working - particularly if this is a pattern of Windows users unable to open .out files…
Do other kinds of files work? Or is it just reading .out?
Oh, another question - also for @davidshobe - the .out processing has to figure out the file type and then read it. If you change the extension to something like .g09 or .g16 (i.e., it can only be a Gaussian file) does it work?
I am currently unable to open .out files generated by Gaussian 16 geometry optimization calculations. Interestingly, the application successfully opens .out files generated by ORCA for the same type of calculations.
I have attempted to resolve this by changing the file extension to .g09 and .g16; however, the files still failed to load. As I previously reported, I can successfully open .fchk files generated by Gaussian.
I hope this information is of assistance for your investigation.
Out of curiosity, I also tested .out files from GAMESS-US. While the files loaded, the frequency results were missing, and the molecular orbitals did not render correctly.
It’s been a very long time since I’ve used GAMESS-US, and I’m sure the output format has changed significantly since anyone’s touched that particular import code. I can take a look, but it’ll be somewhat lower priority.
I am experiencing the same issue with Gaussian .log files and on Avogadro 2.0.0 on Windows 11. I have also tried renaming to .g16 but still get an OpenBabel conversion error.
