Aluminium TZV2P-MOLOPT BASIS SET
donaldducksdaughter
donaldduc... at gmail.com
Mon Feb 6 17:27:17 UTC 2017
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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