Use .hess file (ORCA 5.0.4) to read in frequencies instead of outfile?

[JDoe]

I wanted to ask if it is possible to read in frequencies from a FREQ job in ORCA using only the .hess file or another output file that isn’t the entire STDOUT of an ORCA job.

I have a lot of data of which I only need to store a fraction long term. The biggest disc pollutant is the output.log that I pipe the STDOUT into. The properties.txt contains pretty much everything I need. If the job needs to be rerun by someone in the far future, I can write them a script that redoes all calculations.

The only thing I seem to be unable to cut down to size is the frequencies of my jobs. Those are just a bunch of arrays with eigenvals and eigenvecs plus some additional info, right?

Is it possible to load freqs from an ORCA job into avogadro using something more lightweight than the entire output.log?

Environment Information

Avogadro version: 1.98
Operating system and version: Windows 11

[ghutchis]

At the moment, no. In order to get frequencies and intensities from the Hessian, you’d need to do a few steps, including the dipole derivatives.

If you don’t want to save the whole Orca output, there are a few possibilities:

• Use a lossless compression algorithm, e.g., gzip, bzip2
• Convert your Orca output to cjson using cclib or Avogadro (which will save the frequencies, etc.)

Personally, I store most of our output files using bzip2. I find that the bzip2-compressed molekel / molden file to occupy less space than Orca’s native binary .gbw file.