BNL UV calcuation error "one spin state at a time"

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Forum Regular

1:58:27 PM PDT - Tue, Mar 31st 2015
You need to add NOTRIPLET to your TDDFT block, if you are interested in the singlet excited state; otherwise, you need to add NOSINGLET to the TDDFT block if you are interested in the triplet excited state. Best, Sean