[CP2K-user] [CP2K:17005] How to use XTB methods

Hamid Z languagehamid at gmail.com
Fri May 20 02:30:07 UTC 2022


 Dear all,
I'm searching for a tutorial/exercise/example on the use of CP2K with the 
XTB methods.
I'm not able to find it on the website.

in   RUN_TYPE MD and in PARAM_FILE_NAME,  "xTB_parameters"  with which 
file_extension, should be placed in the directory folder?
and Cp2k version 7.1, is enough to implement XTB methods or an update is 
necessary. 

Any suggestion?

Thanks a lot in advance and best regards,
Hamid Zabihi Heshajin.

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