GTH BLYP and B3LYP basis sets and pseudopotentials for Fe

Lavinia ariell... at
Tue Aug 28 03:08:04 UTC 2012


Dear GTH,


I am preparing QM(DFT)/MM calculations for a chemical reaction catalyzed by 
an iron enzyme. I am interested in running the simulations both at BLYP and 
hybrid B3LYP level. While there is a Fe GTH optimized pseudopotential 
generated and available for the BLYP calculations in the CP2K database, 
there is no Fe basis set in the GTH_BASIS_SETS. Could you provide one? Can 
it be generated with the new ATOM BASIS_OPTIMIZATION codebase? Would you 
please address the same issue for B3LYP (BASIS/PSEUDOPOTENTIAL_OPTIMIZATION 
availability and accuracy)? 


Thank you,

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