Vibrations from Orca output not displayed with UseSym keyword

General Discussion Support
1

I am trying to visualize frequencies from a Orca Opt Freq job in Avogadro 2.0. When no symmetry labels are requested on input (default), the vibrations are properly displayed. However, when symmetry labels are requested (with the (UseSym keyword), the code does not display vibrations.

It seems to be an issue with the parser. If I remove the symmetry-aware labels in the output, the vibrations are shown.

Here you have sample files:

Without the UseSym keyword (vibrations displayed)

water_nosym.inp (254 Bytes)

water_nosym.out (157.6 KB)

With the UseSym keyword (vibrations not displayed)

water_withsym.inp (261 Bytes)

water_withsym.out (250.0 KB)

This post is related to ORCA Vibrational Frequencies from Opt Freq Jobs Missing?, where a similar issue was described, but it seems not to be solved.

2

I’ve been a bit busy with other things, but I’ll try to take a look tomorrow.

3

I have worked a bit and created a pull request (Support symmetry when reading vibrations from Orca by jcerezochem · Pull Request #2866 · OpenChemistry/avogadrolibs · GitHub) with a patch. It make changes to avogadro/quantumio/orca.cppin:

  • case Frequencies: {

Handles the extra line "(“Point group: X”) and extra column with symmetry labels. Should properly handle cases with imag freqs

  • case VibrationalModes: {

Handles the extra “Point group: X” line, the extra line with sym labels and the fact that normal mode blocks are separated by a blank line