[CP2K:1316] UGBS2P

[Juerg Hutter]

Hi

I'm sure you have been able to get the definition of the UGBS2P
basis from your favourite QC program or from a database of
the internet.
Now you only have to convert it to the CP2K format. You can find
the definition of the CP2K format for example at the top
of the file BASIS_SET (in the tests/QS directory).

In case you are using GPW (or in general pseudopotentials)
it might be easier to get to the basis set limit by building
up your own basis, as you don't need the primitive functions
with the very large exponents.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 27 Aug 2008, Ahmad wrote:

>
> Hello everybody,
>
> I want to examine the basis set dependence on my calculations. So I
> need to carry out the calculations using the very extended UGBS2P
> Gaussian type basis set.But I could not find this basis set file from
> cp2k/tests/QS/ route.
> Could you please tell me how to find the basis set file. Do you have
> this file?
>
> Your helps are greatly appreciated.
>
> Sincerely yours,
>
> Ahmad
> >
>