How can I obtain and plot the UV-VIS , IR and NMR spectrum
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Description
Hello every body,
I do some jobs using Pyscf and I want to trace some spectrums, how can i do?
or is there any soft or programs to extract them from log or chk files ?
thanks
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Research direction
The issue names no file, test, or entry point; it asks generally about obtaining and plotting UV-VIS, IR, and NMR spectra from PySCF log or chk files. First clarify whether the expected outcome is documentation or support for extracting and plotting these spectra, then define a concrete source, workflow, and completion criteria.
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Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100