[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
xtb.
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.
Regards,
Esteban
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