Hi
CP2K includes the GFN-xTB method:
Grimme, S.; Bannwarth, C.; Shushkov, P. A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1 – 86). J. Chem. Theory Comput. 2017, 13, 1989– 2009, DOI: 10.1021/acs.jctc.7b00118
GFN2-xTB is not implemented:
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Christoph Bannwarth*, Sebastian Ehlert, and Stefan Grimme*
J. Chem. Theory Comput. 2019, 15, 3, 1652–1671
https://doi.org/10.1021/acs.jctc.8b01176
regards
JH
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Subject: Re: [CP2K:18450] GEN2-xTB Implementation/addition
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