Basis set and pseudopotential for Zn

Marco synerg... at
Fri May 16 04:45:29 UTC 2014


You can employ the DZVP-MOLOPT-SR-GTH basis set for Zn defined in the 
BASIS_MOLOPT file. A triple-zeta basis is not available for Zn, but all of 
the basis sets defined in BASIS_MOLOPT are of very good quality. Below is a 
link to the paper describing the construction of the basis sets defiined in 


On Thursday, May 15, 2014 12:24:40 PM UTC-4, bharat wrote:
> Dear CP2K experts,
> Please forgive me if I am asking very general stupid questions.
> I want to do MD simulation using BLYP. My system has Zn atom. 
> Unfortunately, I did not find the TZV2P-GTH type basis set for Zn. Can 
> anyone able to help me to find the basis set? POTENTIAL file contains 
> GTH-BLYP-q12 types pseudopotential. Does CP2K have Troullier-Martin type 
> pseudopotential for H, O, Zn? If Yes, where can I find?
> Thank you.
> Bharat 
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