[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.
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