[CP2K-user] [CP2K:19134] Titanium dioxide calculation energy error

DUAN jiakang jiakangduan2 at gmail.com
Sat Jul 22 06:26:40 UTC 2023

I am a beginner of CP2K, I have encountered many problems and would like to 
ask you
For example: I use CP2K to calculate the adsorption of H2S on anatase. The 
method used for structure optimization is PBE/DZVP-MOLOPT-SR-GTH. When I 
get a stable structure, I use PBE/TZVP-MOLOPT-GTH to calculate the energy 
of this structure, but I get an error.  
[image: QQ图片20230722142232.jpg]
In the past, when I used Gaussian software to calculate the adsorption 
energy, I liked to use a higher basis set to calculate the single-point 
energy of the molecular structure (optimized) for subsequent calculation of 
the adsorption energy. But I don't know how to pick method and basis set in 

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