[CP2K-user] [CP2K:16242] basis set definition

Sayyed Jalil Mahdizadeh saja.mahdizadeh at gmail.com
Tue Nov 16 17:09:47 UTC 2021


Hi all,
Shall I define the basis set for each atom type? like:

*  &KIND CA*
*    ELEMENT C*
*    BASIS_SET TZV2P-MOLOPT-GTH*
*    POTENTIAL GTH-PBE-q4*
*   &END KIND*
*  &KIND CB*
*    ELEMENT C*
*    BASIS_SET TZV2P-MOLOPT-GTH*
*    POTENTIAL GTH-PBE-q4*
*   &END KIND*
*. . .*

If I do not define the basis set, what is the default one?
Thanks.

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/35d20a59-60f5-48b7-ad15-122e067139een%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211116/79e26441/attachment.htm>


More information about the CP2K-user mailing list