RKS calculation with Doublet Multiplicity, strange?
Natalie Austin
natalie... at gmail.com
Wed Oct 19 14:46:41 UTC 2016
Ok, that makes sense. No, I wasn't expecting any spin polarization. The RKS
and UKS formalism gave the same results. So this means it doesn't matter if
you use RKS or UKS when you have smearing on if the system is essentially
non-magnetic?
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