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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Antimony (Sb) pseudo #102

Open gorelov93 opened 3 months ago

gorelov93 commented 3 months ago

Dear developers,

Is there a plan to add a ccECP pseudo for antimony (if possible with 15 electrons)? Or is there a particular problem with Sb?

Thanks Best, Vitaly

bkincaid256 commented 3 months ago

Hello,

We currently are working on developing a ccECP for Sb. We only plan on making one with a 5 electron valence space at this time, but if there is enough demand in the future we might add one. Is there a particular reason you want the d-shell in the valence?

Cheers,

Ben