[CP2K-user] [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc

Stanislav Šimko stanisl... at gmail.com
Tue Oct 2 12:56:12 UTC 2018

Thank you for suggestions. I'm already working on some comparisons with 
what I hope could be the wB97M-V functional. Results are not perfect, but 
they are not bad as well. I will try to report more soon.

On Tuesday, October 2, 2018 at 10:55:49 AM UTC+2, Frederick Stein wrote:
> Hi,
> I am familiar with the related wB97X-functionals by Head-Gordon, 
> unfortunately not with those containing VV10 dispersion corrections like 
> wB97(M)-V. Your XC_FUNCTIONAL section is correct.
> Use the following INTERACTION_POTENTIAL section
>           # Chose it a bit less than half the shortest nearest-neighbour 
> distance (i.e. cubic box with a=4 A, cutoff = 1.99 A; or cp2k starts 
> complaining)
>           CUTOFF_RADIUS 4.0
>           # c_sr V_sr + V_lr = c_sr V_Coul+(1-c_sr) V_lr
>           SCALE_LONGRANGE 0.833 
>           SCALE_COULOMB 0.167  # Affects the scaling of the truncated 
> potential for periodic systems
>           # For non-periodic systems use MIX_CL instead
>           T_C_G_DATA t_c_g.dat
> Finally, you miss the VDW-section to include the VV10 correction (See *https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J 
> <https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J>*). 
> They used something like this
>       &vdW_POTENTIAL
>          &NON_LOCAL
>            TYPE RVV10
>            PARAMETERS 6.3 0.0093
>            VERBOSE_OUTPUT
>            KERNEL_FILE_NAME /path/to/your/VV10/table/rVV10_kernel_table.dat
>            CUTOFF  150
>          &END NON_LOCAL
>       &END vdW_POTENTIAL
> To my knowledge, cp2k provides only parameters for the rVV10 model, not 
> for the VV10 model. You should test wether the rVV10 parameters are 
> suitable. You might have a further look at the discussions to the wB97X-V 
> functional in this forum. (
> https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J
> , 
> https://groups.google.com/forum/#!searchin/cp2k/wb97x|sort:date/cp2k/VsG6j38wdwI/rsJYd0ZpBwAJ
> , 
> https://groups.google.com/forum/#!searchin/cp2k/wb97x|sort:date/cp2k/le-ojRVXWa0/acojYhQ0AwAJ
> )
> There are also some examples to test wB97X-V. According to the paper where 
> wB97M-V was published, you might try some of the databases or the 
> dissociation curve of this functional (benzene-argon-dimer) depending on 
> what you can afford. When I tested some functionals, dissociation curves 
> can be a good choice because the shape differs between different 
> functionals as well as optimal distances and bonding energies.
> I think Juerg wrote in one of the mentioned threads that you should test 
> the different parts (DFT, HF, VV10) of the functional seperately. Because 
> there are different flavours of that functional (B97, wB97X, wB97X-V, these 
> functionals with different dispersion corrections), there should not be a 
> problem to find reference data.
> regards
> Frederick
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