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

Lavinia ariell... at gmail.com
Wed Aug 29 00:10:39 UTC 2012


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,

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<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Lavinia 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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