Avogadro 1.97 Extensions

I’m a beginner with Avogadro, using it for molecular orbital calculations. As discussed in a few forums, Avogadro version 1.2 is no longer operational, leading me to try using Avogadro 1.97.

However, I’ve noticed that, unlike version 1.2, Avogadro 1.97 doesn’t appear to include tools such as Abinit, Gaussian, Q-Chem, etc. After spending several hours trying to find these tools, I’m wondering if it’s just me missing something or if these tools are simply not supported in this version.

Yes, they do, although many features in Avogadro 1.9x require Python. Do you have Python installed?

Thanks for your reply. I’ve just installed Python. I anticipate that I’ll be primarily using ORCA. Is there a guide on how to add an ORCA tab? Thank you!

@Morii Maybe your instance of Avogadro’s GUI does not (yet) offer an entry Input → Orca to open a widget like the one depicted below

If so, the installation of the Avogadro generators (via Extensions → Download Plugins) can help:

@Thomas Thank you for your suggestion. However, nothing shows up in the plugin download section of my Avogadro :frowning:

What OS are you running? How did you install Avogadro?

As far as Python, if you go to Extensions => Set Python Path… you can set the location of your Python command

I’ve downloaded Avogadro2 from the link below, and I’m currently using it on Windows 11.


If you can set the path to your Python install and restart Avogadro, you should have access to the Orca (and other) interface.

I’m inexperienced in languages like Python, so I find this confusing. I’ve set the Python path as you instructed, but what’s the next step? Should I place the libraries in the path where Avogadro2 is installed?

I apologize for the naive question.

I don’t think it’s a naive question. Let me make sure:

  • you’ve set the Python path
  • you’ve re-started Avogadro

And “Orca” (among others) doesn’t appear in the Input menu?

If that’s the case, it would help to see the directories inside Program Files / Avogadro 2 (or wherever you installed it).

There should be a directory labeled “scripts” which has:

  • charges
  • formatScripts
  • inputGenerators

The last of these should have a bunch of Python scripts, e.g.

Thank you. The input file list has been generated! However, an error seems to be occurring. I suspect there may be a flaw within the orca.py code.

Error running script ‘C:/Users/morii/AppData/Local/Programs/Python/Python311/python.exe C:/Program Files/Avogadro2/lib/avogadro2/scripts/inputGenerators/orca.py --generate-input --lang en_US’: Abnormal exit status 1 (Unknown error.: Unknown error)

Traceback (most recent call last):
File “C:\Program Files\Avogadro2\lib\avogadro2\scripts\inputGenerators\orca.py”, line 320, in
File “C:\Program Files\Avogadro2\lib\avogadro2\scripts\inputGenerators\orca.py”, line 284, in generateInput
inp = generateInputFile(opts[‘options’])
File “C:\Program Files\Avogadro2\lib\avogadro2\scripts\inputGenerators\orca.py”, line 159, in generateInputFile
theory = opts[‘Theory’]
KeyError: ‘Theory’

Also, there’s a typo, “defaut,” in the orca.py file