Generate ORCA TD-DFT UV-Vis inputs and plot absorption spectra.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill orca-uv-vis
Please help me install this Agent Skill. Skill: orca-uv-vis Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/orca-uv-vis Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill orca-uv-vis
Generates ready-to-run ORCA TD-DFT UV-Vis input files and provides streamlined post-processing to extract and plot absorption spectra, reducing manual setup and data handling effort.
Provide the XYZ geometry path and solvent, then run the orca-uv-vis workflow to generate the input and plot the absorption spectrum.
High-intent search queries and answers about installing and using this skill.
You can extract and plot the absorption spectrum by post-processing the ORCA.property.json output file. The workflow reads oscillator strengths and generates a Gaussian-broadened UV-Vis spectrum using a small Python plotting helper.
Yes, you can submit ORCA TD-DFT calculations to HPC environments using the CatGo workflow engine. This optional feature handles large-scale calculations, while local plotting remains available for quick spectrum visualization.
No specialized prerequisites are needed beyond providing an XYZ geometry path and solvent name. The workflow handles the internal ORCA input configuration and provides a Python helper for local plotting, reducing manual setup effort.
To plot a Gaussian-broadened UV-Vis spectrum from ORCA TD-DFT results, the workflow extracts oscillator strengths from the ORCA.property.json file. It then uses a Python plotting helper to produce the absorption spectrum locally.
The workflow uses CAM-B3LYP with DEF2-TZVP, full TD-DFT, 30 roots, inline CPCM solvation, and no RI. This standard excited-state setup targets accurate UV-Vis absorption spectra while reducing manual input configuration effort.
The workflow applies CAM-B3LYP/DEF2-TZVP, 30 roots, inline CPCM solvation, and no RI for TD-DFT calculations. It avoids auxiliary basis sets to simplify the ORCA input generation and reduce computational setup complexity.
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