[CP2K-user] Semi-empirical HF-3c method

Martin Hutereau martin.... at gmail.com
Mon Mar 18 17:52:50 UTC 2019


I am interested in using the HF-3c (Sure & Grimme, Journal of Computational 
Chemistry,2013,34, 1672–1685) semi-empirical method in CP2K. I have 
searched through the CP2K manual and have found results for other similar 
methods (e.g. B97-3c), but none for HF-3c. Can anyone confirm then that 
this method is currently not implemented, or otherwise direct me to a 
relevant resource? If not, are there plans for this to be added in a future 

Best regards,
Martin Hutereau
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