GTH basis set for Pb with 5d10 included in valence

Florian Schiffmann flosch... at gmail.com
Wed Jul 17 09:30:33 CEST 2013


Hi Alex,

not all PP have their equivalent in the MOLOPT basis sets. That can be 
because the PP was generated after the MOLOPTS. If you need a basis set for 
Pb-q14 you might have to fit it yourself. In the latest cp2k release there 
is a new feature which makes that procedure more or less straightforward. 
Check the QS regtest-optbas. All you need to do is run some singlepoint 
calculations on a representative set of molecules with a high quality basis 
set (can be a fully uncontracted set), decide what your new basis should 
look like (number of expoenents and contractions) and then run the basis 
optimization. Might need a little balancing with the weighting factors but 
generally you get the new basis in approx 15 min.

Flo

On Monday, July 15, 2013 12:22:09 AM UTC+2, Alex Vozny wrote:
>
> Hi,
> I am looking for a basis for Pb with d-orbitals.
> I find Pb14 in the default GTH_POTENTIALS so I suppose the basis should 
> exist somewhere as well but there is only Pb4 in BASIS_MOLOPT file.
> Thanks.
> Alex.
>
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