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

Click here for full thread

Forum Regular

11:51:12 AM PST - Fri, Mar 6th 2015
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