open-shell in DFTB?

William waile... at googlemail.com
Thu Oct 1 07:13:30 UTC 2009


Dear all,

I am interested to try DFTB with open-shell. Is it possible to run
this in CP2K? I have tried UKS keyword, but it seemed that it has no
effect.

Best regards,
William


More information about the CP2K-user mailing list