[CP2K-user] [CP2K:18787] Coupling Force Evaluations: Coupled Type

Josh W jwheels91 at gmail.com
Tue May 9 21:01:46 UTC 2023


I'm looking at this section of the manual where it defines how the coupling 
of force enviornments in handled:


https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/MIXED/COUPLING.html

   - *Coupling between two force_eval: E=(E1+E2 - 
   sqrt((E1-E2)**2+4*H12**2))/2*


What exactly is H12? Is this spin orbit coupling, something related, or a 
parameter of our choosing? 

Any information or sources would be appreciated!
Thank you!

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