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MO diagram: ECCE-QM water shows no AO or TASO columns #295
Windows 10, MSI built from main 963c3d4 (2026-10-12). ECCE-QM water (B3LYP), Properties > MO Diagram (on by default for ECCE-QM since b2047518): only the molecular levels are drawn (2–7, with occupations and energies; '1 core orbital below -19.1295 Hartree, not shown'), with no atomic-orbital columns or TASO columns and no symmetry labels (screenshot Capture32). b84c402 fixed this for ECCE-QM homonuclear diatomics; for polyatomics ECCE-QM prints no orbital symmetry labels and the diagram's own labelling evidently does not run. Check on Linux too; compare with an ORCA water calculation, which draws both columns.
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MO diagram: an ECCE-QM water fixture and golden (#295)
MO diagram: symops takes the group as an argument, not through a cmd.…
ohlincha commentedon Oct 12, 2026
Released in 9.0.0; checked on Windows: ECCE-QM water shows the AO and TASO columns.