[CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe

[hut... at pci.uzh.ch]

Hi

there is currently no Fe B3LYP pseudopotential. Most people 
would use the corresponding BLYP PP in such a case (and also
for all other elements in the calculation).
The best choice for a basis set is the MOLOPT series. You
can find them in BASIS_MOLOPT in tests/QS.

Finally, you could generate your own (B3LYP) pseudos and 
basis sets using the atomic code that is part of CP2K.
Some examples can be found in tests/ATOM.

regards

Juerg 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Lavinia 
Sent by: cp... at googlegroups.com
Date: 08/28/2012 05:18AM
Subject: [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe

                  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,
  LC
      
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