Gaussian 16 and NWChem (g and higher), ORCA (h): orbital views refuse basis sets with shells beyond the angular table

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c
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computer-graphics

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Read docs/claude/codereg/angular-table-below-the-basis-highest-shell-861.md and compare the spherical MOOrdering tables in Gaussian-16.edml, NWChem.edml, and ORCA.edml. Check each code's component order and sign convention against a real run, verifying C'SC = 1 for every MO and tr(PS) = N. Done means higher-shell basis sets work in the Density Map, Density Profile, and density fields for all three codes.

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描述

Same failure as #861 for other codes: the spherical MOOrdering tables of Gaussian-16.edml and NWChem.edml stop at f (l = 3), ORCA's at g since #861. A basis with a higher shell (g for G16/NWChem, e.g. cc-pVQZ or def2-TZVPP on heavy atoms; h for ORCA, e.g. def2-QZVPP on heavy atoms, aug-cc-pV5Z) makes the Density Map, Density Profile and density fields refuse with "The stored basis set does not match the orbital coefficients."

Fix per code: the missing rows in the code's component order and sign convention, each determined against a real run of that code (C'SC = 1 for every MO, tr(PS) = N), as done for ORCA g in #861. Knowledge entry: docs/claude/codereg/angular-table-below-the-basis-highest-shell-861.md.

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