[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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