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Unrestricted calculations for COOP/IPR/etc workflows #284

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IndyduFosse opened this issue Sep 24, 2020 · 4 comments
Open

Unrestricted calculations for COOP/IPR/etc workflows #284

IndyduFosse opened this issue Sep 24, 2020 · 4 comments

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@IndyduFosse
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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
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iinfant76 commented Sep 24, 2020 via email

@felipeZ
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felipeZ commented Oct 23, 2020

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

@IndyduFosse
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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
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felipeZ commented Oct 23, 2020

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

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