[CP2K:4000] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe

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

Hi

yes, that is a good idea. You should do some testing, but I
would try the MOLOPT DZVP SR basis sets.

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: 08/29/2012 02:20AM
Subject: Re: [CP2K:4000] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe

                  Dear Juerg,
   
  Thank you so much for your reply. I have one more question. Would you recommend using only MOLOPT basis sets for all elements (Fe, H, C, N, O) for the heme protein calculations rather than a mix of a MOLOPT basis set for Fe and more diffuse GTH basis sets for the other elements? 
   
  Best regards,
  Lavinia    

On Tuesday, August 28, 2012 3:31:11 AM UTC-4, jgh wrote: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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