[CP2K-user] Finding Proper Basis sets and Psuedopotentials

Ali Sufali alisufali... at gmail.com
Thu Apr 2 20:00:46 UTC 2020


Recently I've started to work with CP2K and want to calculate energies of 
structures which contain Mo (Molybdenium) and Ag (Silver) in their 
I know that my method will be DFT with XC-Functional of B3LYP and I want to 
obtain these basis sets in a general way (and so I don't want to use MOLOPT 
basis sets).

I want to know How to Obtain proper Basis sets and potentials (or make 
them) for these atoms.

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