Br and I basis set

David T amazing... at gmail.com
Tue Dec 6 18:31:01 CET 2011


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



More information about the CP2K-user mailing list