[CP2K-user] Basis sets for small core pseudopotential

Wan-Lu Li wanlu... at gmail.com
Wed Dec 4 00:15:43 UTC 2019


Dear CP2K users and developers,
Now I want to test the pseudopotential effect for Au-containing system,
that is large core (GTH-PBE-q11) vs small core (GTH-PBE-q19) potential. The
basis set I used is TZVP-MOLOPT-SR-GTH, but I found it only adapts to the
large core pseudopotential, no corresponding basis sets for the small core
one. Where can I find the corresponding basis sets? Is there anyone can
help me that? Thanks in advance!!

Best regards,
Wanlu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191203/abdcf0f4/attachment.htm>


More information about the CP2K-user mailing list