Script error - ORCA Input File Generator

An error I can’t figure out how to solve happens whenever I try to generate an ORCA input file. Probably not a bug with Avogadro, likely something to do with something I did with my Python distributions. Help!

Environment Information

Avogadro version: 1.97.0
Operating system and version: Windows 11 Home x64 version 21H2

Expected Behavior:

  1. Open Avogadro
  2. Open any molecule → Input → ORCA
  3. Generate input file successfully

Actual Behavior:

  1. Open Avogadro
  2. Open any molecule → Input → ORCA
  3. Error message windows shows up, three times:

Error Message:

[translated from Portuguese, might not be accurate]

Error when running script: ‘C:\Users\ferna\AppData\Local\Programs\Python\Python311/python.exe C:/Program Files/Avogadro2/lib/avogadro2/scripts/inputGenerators/ --generate-input --lang pt_BR’: abnormal output status 1 (Unknown error.: Unknown error)

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

A few questions to clarify the situation:

  • Do you observe the obstacle only for the generation of orca input files, or equally in attempt to create input files for other compuchem programs (Gaussian, MOPAC, etc)?

  • I’m not sure if this is relevant (because I already had an installation of Python3 and openbabel prior to running the Avogadro program [as AppImage for Linux in Linux Debian]), but do you recall if you run once the installation of the input generators? In Avogadro’s GUI, this would be Extensions → Download Plugins to yield this tableau to select from:

  • Avogadro’s GUI Extensions → Set Python Path does point to the correct interpreter? Though Linux Debian and Windows are organized differently


    this (currently) refers in my case equally to Python 3.11.1. So the mere version/release of Python needn’t be the issue.

  • Because orca input files are a format openbabel is capable to write and export to (by the manual), and Avogadro interacts with openbabel closely, do you have a contemporary working installation of openbabel (sources available from the release page)? You can check this by obabel -V issued to the command line; for comparison, in Debian testing this currently reports

$ obabel -V
Open Babel 3.1.1 -- Jan  4 2023 -- 09:58:24
  • With a openbabel up and well, are you able to replicate a test like the following about pyridine?
$ obabel -:"c1ccncc1" --gen3d -h -oorcainp
# ORCA input file
! insert inline commands here 
* xyz 0 1
   C        1.43303         0.05159         0.00100
   C        0.68800         1.22595         0.00151
   C       -0.69423         1.12564         0.00218
   N       -1.36237        -0.04853         0.00552
   C       -0.61197        -1.17189         0.00692
   C        0.77379        -1.17331         0.00332
   H        2.51852         0.09036        -0.00113
   H        1.17153         2.19630         0.00127
   H       -1.31976         2.01344         0.00006
   H       -1.17257        -2.10232         0.01145
   H        1.32543        -2.10632         0.00270
1 molecule converted