General Chemistry Atoms/ionisation examples: wrong menu in one note, help lists ions that are not there, closed-shell titles say unrestricted
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Assessment
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Newbie friendliness
- 72/100
- Issue type
- Documentation
- Clarity
- Clearly specified
- Activity status
- Active
- Tech stack
- markdown
- Domain
- documentation
Research direction
Start with help/src/example-calculations.md, which holds the Atoms, cation and anion lists that need correcting, then find the Ne_HF_neutral note and change its Tools menu item to Energy Calculator. The input titles for He, Be, Ne, Mg and Ar need '(unrestricted)' replaced with the restricted wording, and their stored copies need the same change. Done means the menu name, the atom ranges and the ion lists match what the examples contain, and the closed-shell titles no longer say unrestricted.
Written by the indexing model from the issue text.
Description
Found while writing about the Atoms, Ionisation energies and Koopmans topics:
- Ne_HF_neutral's note says Tools > Compare Energies gives the ionisation energy; every other note (correctly) says Tools > Energy Calculator (Compare Energies is the right-click item for same-composition sets).
- help/src/example-calculations.md: Atoms is described as "the neutral atoms hydrogen to argon"; it also holds Ca, Cr and Cu.
- The same page lists cations "lithium to neon" and anions "lithium to fluorine"; there is no boron cation or anion, and no PBE0 cations.
- The input titles of the closed-shell atoms He, Be, Ne, Mg and Ar say "(unrestricted)" but they ran restricted (rks), as ECCE-QM does for a closed shell; fix the titles (and the stored copies).
- Dominant language
- C
- Stars
- 10
- Forks
- 8
- PR merge metrics
- No merged PRs in 30d
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