Unrestricted calculations for COOP/IPR/etc workflows

[IndyduFosse]

Recently, the option to carry out the coupling workflow for unrestricted calculations was implemented (which is great btw!). Would it be possible to add the same option to the other workflows (like the COOP and IPR), so that you can calculate the IPR separately for the alpha and the beta MOs, for example? In that way, those workflows wouldn't be limited to closed-shell systems anymore.

[iinfant76]

In principle it’s easy, because the orbitals are now stored in MOs_alpha and MOs_beta. Juliette is expanding the coop and ipr workflows, so she can add this too.

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On 24 Sep 2020, at 12:22, IndyduFosse ***@***.***> wrote: Recently, the option to carry out the coupling workflow for unrestricted calculations was implemented (which is great btw!). Would it be possible to add the same option to the other workflows (like the COOP and IPR), so that you can calculate the IPR separately for the alpha and the beta MOs, for example? In that way, those workflows wouldn't be limited to closed-shell systems anymore. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#284>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEX4NJSKMT4BE6PIHPWP5DLSHMMWLANCNFSM4RYD2R4A>.

[felipeZ]

@IndyduFosse @juliette1996 any further comments/progress about this issue?

[IndyduFosse]

I don't know if there has been progress, but I can tell you that I'd still be very interested in this feature :)

[felipeZ]

@IndyduFosse @iinfant76 I don't have time to implement this feature but I can assist someone else on implementing it :)