[CP2K:6073] GTH basis set generation for lanthanide ions-cp2k

S Ling lingsa... at gmail.com
Tue Feb 10 18:50:38 UTC 2015


You may use the attached DZVP quality basis set which I have produced for
La. Please use it together with the GTH-PBE-q11 pseudopotential for La
which you can find in $CP2K/cp2k/data/GTH_POTENTIALS. I haven't done
rigorous test for this basis set, so please test it before production and
use it at your own risk.


On 10 February 2015 at 13:58, Rizwan Nabi <rizwan... at gmail.com> wrote:

> Hi
> I am trying to use CP2k.2.5.1 version for geometry optimization of
> lanthanide complexes. I cant find the way to obtain the GTH basis set for
> lanthenide metals/ions.
> I want to run a job using lanthenide complexes for which I need
> GTH_BASIS_SET ,as I do not have the GTH_BASIS_SET for lanthenoid metals.
> Would anyone please provide me the GTH_BASIS_SET for the said metals or
> atleast give me an idea as to how to generate GTH_BASIS_SET for the
> lanthenoid metals/ions.
> Looking forward for your response.
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