xTB-based QM/MM CP2K jobs - #519
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Owner
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Nice, thanks for fixing that typo and activating electrostatic embedding QM/MM with xTB. |
Contributor
Author
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Yes, with the changes from this PR, Thank you for providing this useful framework altogether! |
Owner
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Great! |
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Summary
This allows the usage of regular electrostatic embedding (COULOMB, fixed typo) in QM/MM CP2K jobs with an xTB-level description of the QM region.
Why
CP2K has no implementation of GAUSS embedding (GEEP) for semi-empirical methods; tested with CP2K 2026.2. This prevented the execution of xTB-based QM/MM CP2K jobs.