GTH basis set for Pb with 5d10 included in valence
flosch... at gmail.com
Wed Jul 17 09:30:33 CEST 2013
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.
On Monday, July 15, 2013 12:22:09 AM UTC+2, Alex Vozny wrote:
> 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.
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