[CP2K-user] [CP2K:22049] CP2K made simple

Frederick Stein f.stein at hzdr.de
Thu Jan 15 13:30:23 UTC 2026


Dear users,
If CP2K or parts of it still feel difficult to you, we have great news: Our 
CP2K manual paper "The CP2K Program Package Made Simple" was finally 
released

https://pubs.acs.org/doi/10.1021/acs.jpcb.5c05851 

and will help you with how to compile CP2K, how to setup single-point 
calculations with DFT, SIRIUS, semiempirical methods, embedding, QM/MM, 
..., how to perform simulations (ab-initio MD, Monte Carlo, ...), band 
structure calculations, spectroscopy and much more.

If there are still questions left or something does not work as 
anticipated, please ask as usual here in the Google group.
Regards,
Frederick for the CP2K developers

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