Several problems with ORCA UV/VIS spectrum.

[Whility]

Describe the bug
When trying to open the output files TDDFT and STEOM-DLPNO-CSSD with calculated absorption spectra (ORСA versions 5 and 6), the UV/Vis Spectra are not displayed.

To Reproduce
Steps to reproduce the behavior:

1. Open output ORCA file with TD-DFT or STEOM-DLPNO-CSSD calculations.
2. If its STEOM-DLPNO-CSSD and ORCA 6.0.0. , an error appears and structure does not open.
3. Otherwise, go to Tools > Quantim Chemistry > UV/Vis Spectrum > Plot
4. Error: "frequency jobs must be given if you are not weighting based on electronic energy"
5. Empty plot

Expected behavior
Display of classic electronic UV/Vis spectra in the corresponding menu.

Screenshots

For STEOM ORCA 6.0.0. :

Structure:
Examples.zip

Additional context
ChimeraX 1.9

[ajs99778]

Thanks for reporting this and including sample files. For the ORCA 6 STEOM output, I fixed the issue with the parser. You can install the patched version of SEQCROW by following the instructions here: https://github.com/QChASM/SEQCROW?tab=readme-ov-file#github I want to get a few more things done before updating the version on ChimeraX's toolshed.

For the other issue, make sure you have the "energy for weighting" on the bottom of the tool's "components" tab set to "electronic". Even if you just have one structure, the tool will still require frequency data to calculate thermochemical corrections if you use anything other than electronic energy. I might get rid of this error for a single structure in the future, but for right now that's the way it is.

[Whility]

Thank you! Now STEOM spectra open correctly and I realized that I stupidly did not notice the menu at the bottom of the "components" tab.

However, now with the new parser, spectra for STEOM ORCA version 5 have stopped opening (same output in Examples.zip).

In addition, I am not sure whether it was like this before the parser update, some output files calculated using the "B2" functionals (TDDFT), obtained from both versions of ORCA, refuse to open.

Some .out files:
B2.zip

[ajs99778]

Sorry about that. I've uploaded a patch to github that fixes this. The installation instructions are in the same place.

[Whility]

Thank you very much! Everything works fine now.