[CP2K-user] wb97x-d or wb97x-v in cp2k

jt...@gmail.com jtyan... at gmail.com
Wed Nov 4 11:04:42 UTC 2020


Hello  CP2K group, 
 
Could someone tell me the way do wb97x-d (if it can) or wb97x-v dft in cp2k 
now?

I've seen some followed posts talked about wb97x-v, and some published 
paper has used wb97x-d with cp2k in their work.

For wb97x-v, there is a key word *WB97X-V *without any description in *BECKE97 
*section, also one can specify it in the libxc, and a test file in 
*tests/QS/regtest-hybrid-4/wB97X-V.inp*, that's really confusing, which way 
is more recommend?*BECKE97 *section, libxc, or an old test file?

Also, if after many of versions, cp2k can handle the wb97x-v functionals 
through libxc interface, can wb97x-d be also specified from libxc?

regards

JT Yang

posts may relative:
https://groups.google.com/g/cp2k/c/JEvnnfAEgPY/m/oryDShPd_w0J
https://lists.cp2k.org/archives/cp2k-user/2018-July/010544.html
https://groups.google.com/g/cp2k/c/ARya5uM-pA4/m/2wt5PgtkAQAJ
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201104/d4e54591/attachment.htm>


More information about the CP2K-user mailing list