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9.4.1 hand-check findings: selection boxes, spin density tables, MO composition box, Compare Energies order, XC in summary, frequency progress

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@ohlincha is already working on this.

Since Oct 27, 2026.

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Description

Findings from the 9.4.1 hand checks (Andy, 2026-10-27), for 9.4.2.

  1. Selection descriptions in a box (general rule). The Vibrations mode description under the mode table ("A · C–C torsion 56 %, C–N torsion 38 % · IR, Raman") is loose text. Every text that describes the current selection gets its own thin-bordered box, never loose among controls; check the other panels for the same.
  2. Spin density tables (#608).
    • The SOMO composition text overflows the table and is drawn over the population table below it.
    • The spin population column has no unit: "Spin population (e)".
    • One more column fits: the atom's share of the total |spin| in %.
    • Sort atoms by absolute spin population, largest first.
    • The spin density surface took about 2 min 53 s for an open-shell oxide cluster (ORCA Opt+Freq): show a progress bar with Cancel (speed is a separate question). The default isovalue is good.
  3. MO composition box (#549) sits one row too low.
  4. Compare Energies (#573): the calculation lists are in an odd order; sort alphabetically, case-insensitively.
  5. Calculation summary: show the XC functional next to Theory (now "DFT/RDFT" only).
  6. Progress box, frequencies (#600).
    • ECCE-QM says "analytic Hessian" but shows no progress until the end (nothing is printed during the Hessian?): print progress from the engine and read it.
    • The "n real, m imaginary" count shown for ECCE-QM is wanted for the other codes too (ORCA shows "Frequencies: done").
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