[CP2K:3659] Br and I basis set

Pietro Vidossich vi... at klingon.uab.es
Wed Dec 7 15:29:03 CET 2011


Hello, 

in the file BASIS_MOLOPT you find the following basis for I:

 I  SZV-MOLOPT-SR-GTH  SZV-MOLOPT-SR-GTH-q7
 I  DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7

concerning the pseudopotential, search this file in your cp2k directory:
potentials/Goedecker/cp2k/pbe/I-q7
seems the one you are looking for. 

 regards, pietro




On Tue, 06 Dec 2011 09:31:01 -0800 (PST), David T wrote
> Dear all,
> I am really new to CP2K and also to molecular dynamics so I apologize
> if my question will be trivial. Inside ot the test folder I found a
> BASISSET file which doesn't contain any basis-set for I. What I was
> looking for was a kind of
> "I DZVP-GTH-PBE" doesn't it exist? As a single molecule calculation
> expert I already know the existence of EMSL basis set but I think in
> MD the basis set should be a bit contracted and I would skip an
> optimization of an in vacuoo basis set.
> Furthermore some work has already been done using molopt basis-set.
> Having a look here:
> 
> http://www.idris.fr/su/Scalaire/vargas/logiciels/CP2K/BASIS_MOLOPT
> 
> it seems that such basis-set has not been implemented for Br and I,
> has it?
> 
> tha last question is related to the use of potential. I saw in the
> POTENTIAL file inside of the test folder there are two different Br
> ecp potential: PADE And BLYP. This is not the case of abinitio
> calculation where the ECP are not defined basing on any functional.
> How does use for instance a BLYP potential with a PBE functional
> affect the energy of the system and so the simulations?
> 
> Thanks a lot
> 
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