[CP2K-user] Long range electrostatics in QM/MM DFTB/xtb calculations

Esteban Vohringer-Martinez estebanv... at gmail.com
Tue Mar 2 11:08:28 UTC 2021

Hello all,

I´m new to cp2k and was wondering if there is a way to treat long range 
electrostatics by e.g. the Ewald method in QM/MM calculations with DFTB or 
Having read the manual I see only Coulomb and s-wave potential as viable 
options. The first one uses a hard cut-off and the second one I´m not 
completely sure how it works. 

Thanks in advance for the help.



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