[CP2K-user] [CP2K:19461] methods selection in QS (xTB or GPW/RIGPW)

'Libern Tang' via cp2k cp2k at googlegroups.com
Fri Nov 3 15:29:27 UTC 2023


Hello, Everyone. I want to do a MD simulation of a large system with many 
organic molecules on metal substrate(~800 atoms). 
The xTB method have a very good simulation speed. But I don't know the 
reliability of this method. Can anyone give me some comments?
Whether should I use GPW method (DZVP-MOLOPT basis and PBE-D3) to check it?
By the way, who can give me a short comment about the difference between 
GPW and RIGPW.
Thank you very much!

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