rcsfgenerate silently omitting configurations for j >= 7/2 subshells about grasp HOT 5 OPEN

There are restrictions to the GRASP package that were extended a bit recently. But believe there are no CFP's or coefficients of fractional parentage for unfilled 5g, 5g- sub-shells so, I believe, GRASP only allows occupation numbers of two for 5g, 5g- orbitals. Might be a problem to explore!

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but should be put on our ever-growing to-do list

That's what the issue tracker is for, so reopening 🙂

I think there are two actionable points here:

1. Make rcsfgenerate throw an error or, minimally, produce a warning when configurations are being omitted.
2. A much more complex issue is properly supporting g and higher subshells with arbitrary number of electrons. It might be worth opening a separate issue for that.

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Yes, this is a limitation as far as I know too. I will close this issue for now, but should be put on our ever-growing to-do list. Thanks for the question @mzmansour and for the reply @cffischer!

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Great, I agree with @mortenpi. No 1 is simple, no 2 requires an extension of the angular libraries by @gaigalas right?

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@jongrumer @cffischer @mortenpi
It is interesting that the RESTRICTION in the CPC paper for grasp2018 [CPC 237, 184-187 (2019)] stated that the restriction on j=9/2 was removed: "The tables of reduced coefficients of fractional parentage used in this version are limited to sub-shells with j ≤ 9/2 [3]; occupied sub-shells with j > 9/2 are, therefore, restricted to a maximum of two electrons."
I did test runs using the CODE downloaded from CPC Lib. The restrictions exist.

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