Eric Berquist

In that case, switch the `jmol` call to java -jar /usr/share/jmol/JmolData.jar -onl ${stub}.spt and the change the jar file path as necessary.

> Allow very high angular momenta: s, p, d, f, g, h, i, j, k, l, m, n, o. (Not sure what should be done after o?) From [Wikipedia](https://en.wikipedia.org/wiki/Azimuthal_quantum_number): >...

> Would this procedure be acceptable for you? Yes, of course. I won't be using h5cpp after all for my application (I want to statically link inside of a commercial...

I think all that remains is to make sure the tests are good and add some docs.

I'm a bit stuck conceptually for how this implementation is supposed to work. For an IRC calculation, there are two levels of convergence: - Convergence of the whole reaction path...

Candidates: - Extract last geometry as XYZ file (https://github.com/berquist/personal_scripts/blob/d9d10b8f7507556400652871d8f0929edd099a53/chemistry/cclib_extract_last_geom.py) - Plot convergence/progress of geometry optimization (https://github.com/berquist/personal_scripts/blob/d9d10b8f7507556400652871d8f0929edd099a53/chemistry/cclib_plot_geometry_convergence.py) - Transforming one file to another: Q-Chem frequency input from geometry optimization output (https://github.com/berquist/personal_scripts/blob/d9d10b8f7507556400652871d8f0929edd099a53/chemistry/qchem_make_freq_input_from_opt.py)...

> Extracting vibrations and displacing along a normal mode or a thermal combination of modes. From https://gist.github.com/ghutchis/4721ba55b695afd1df84423e2b495719

I'm making a PR with all of the above, but we should leave this open or allow people to push to the PR themselves so we get more examples. We...

Hi Mariusz, thanks for the report. It looks like the problem has something to do with `pop=regular` rather than `full` or `none`, even though there is at least one other...

Between https://github.com/cclib/cclib-data/pull/163 and https://github.com/cclib/cclib-data/pull/164, it looks like Oliver fixed this with #1162.