[CP2K-user] [CP2K:20499] ROKS for excited states.
Mu Tong
mutong1888 at gmail.com
Fri Jul 26 14:08:38 UTC 2024
Hi everyone,
I'm new to CP2K. I'm trying to use the ROKS method and LOW_SPIN_ROKS keywords
to calculate the excited singlet state (S1).
However, I found very few examples and descriptions of this method. Does
anyone have experience/literature using this ROKS method?
Thanks in advance.
Regards,
Hongde
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