[CP2K-user] [CP2K:17213] GFN-xTB organosilicon interactions

[fabbe...@gmail.com]

Hello CP2k community,

I am running some QS simulations using XTB on a sample containing Si, O, C, 
and H. Following some other threads here I have managed to get the system 
running reasonably well. However the H closest to Si gain way to much 
kinetic energy after the 1st time step. 

Having found this paper (https://arxiv.org/pdf/2109.10416.pdf) I am 
wondering if anyone else here has had a problem getting XTB to work for 
organosilicon systems.

Best regards

Fabian 

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