[CP2K:8651] Aluminium TZV2P-MOLOPT BASIS SET

[S Ling]

Dear Julia,

Please have a look at the basis sets included in the BASIS_MOLOPT_UCL file
which we recently uploaded to trunk version of the code. The file is in the
$CP2K/co2k/data directory if you download the trunk version of the code, or
you can download it directly from here:

https://sourceforge.net/p/cp2k/code/17747/tree/trunk/cp2k/data/BASIS_MOLOPT_UCL

We have generated TZVP/TZV2P quality for majority of the heavy elements in
the periodic table to be used together with GTH pseudopotential. These
basis sets should be more complete than the SZV/DZVP-MOLOPT basis sets
included in the original BASIS_MOLOPT file.

SL


On 6 February 2017 at 17:15, donaldducksdaughter <
donaldduc... at gmail.com> wrote:

> Dear all,
>
> I'm interested in obtaining a MOLOPT basis set for use with GTH pseudo
> potentials (which cannot be found in the cp2k/data or on the github
> website). I'm specifically interested in a TZV2P MOLOPT basis set for
> Aluminium (Al). The highest order MOLOPT Al basis set for use with the GTH
> pseudo potential, which I could find, is the DZVP-MOLOPT-SR-GTH. For
> consistency with respect to the other atoms in my system, I would like to
> use this for Aluminium unusual basis set. How would I be able to generate
> this or has this basis set already been generated? However, for a
> non-MOLOPT basis set the Al TZV2P-GTH Al basis set is available. Hence, would
> you recommend moving all my atoms to non-molopt basis sets instead?
>
> Thanks for taking the time to read this request.
>
> Many thanks in advance.
>
> Best wishes,
>
> Julia
>
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