[CP2K:8651] Aluminium TZV2P-MOLOPT BASIS SET

S Ling lingsa... at gmail.com
Mon Feb 6 17:35:42 UTC 2017

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:


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.


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
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170206/d2c5f510/attachment.htm>

More information about the CP2K-user mailing list