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

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Just Got Here

1:12:27 PM PDT - Mon, Mar 16th 2015
Fantastic, thank you for looking into this. I will check in periodically to see if something turns up. Thanks! -Audrey Quote:Niri Mar 6th 11:51 am Hi, Thanks for reporting this. It looks like we may have stumbled onto a bug. I will look into it and get back to you and will provide a patch if needed. Btw, the tddft frequencies can only be done numerically. Best, -Niri niri.govind@pnnl.gov