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Check integration of orbitals / electron / spin density #1560

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ghutchis opened this issue Dec 30, 2023 · 0 comments

Open

2 tasks

Check integration of orbitals / electron / spin density #1560

ghutchis opened this issue Dec 30, 2023 · 0 comments

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ghutchis commented Dec 30, 2023

Some orbitals or electron density are diffuse and the standard padding isn't large enough.

Allow the user to adjust the padding for cube / surface generation
Check the integration of the orbital / density to see if it matches (e.g., 2 electrons for filled orbitals, etc.)

In some cases, the new distance cutoff check can help (e.g., the basis has very diffuse functions)

ghutchis added the enhancement label

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