[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
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