[CP2K-user] CDFT

[Andres Ortega]

Dear Cp2k group, 

I am intending to run a CDFT calculation to get a charge separation state. 
However, I have a doubt. If my system is close shelled, should I run the 
CDFT using UKS considering I will have an unpaired electron and a hole?


thank you for your help 


best, 

Andres Ortega 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190227/d835bb88/attachment.htm>