Basis set and pseudopotential for Zn
    bharat 
    bharats... at gmail.com
       
    Thu May 15 16:24:40 UTC 2014
    
    
  
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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140515/ed31519c/attachment.htm>
    
    
More information about the CP2K-user
mailing list