[CP2K-user] [CP2K:20849] Re: about WB97M_V functional

[Frederick Stein]

Dear Xuan,
The second SCALE_COULOMB 0.85 should be SCALE_LONGRANGE. In addition, you 
are missing the (r)VV10 definition in the XC section
&VDW_POTENTIAL
  POTENTIAL_TYPE NON_LOCAL
  &NON_LOCAL
    POTENTIAL_TYPE RVV10
    KERNEL_FILE_NAME rVV10_kernel_table.dat 
    # To be optimized
    CUTOFF 300
    # Please double-check (could be also a different value)
    SCALE 1.0
    # The parametrization of the VV10 functional (there may be also one for 
rVV10 specifically, i.e. something like wB97M-rV)
    # For something simpler like PBE+(r)VV10, there are reoptimized 
parameters available
    PARAMETERS 6.0 0.01
  &END
&END
Beware that CP2K does not implement the VV10-functional, only the rVV10 
implementation. I think there are adjusted parameters for that scenario.
Best,
Frederick


xuan wang schrieb am Samstag, 2. November 2024 um 09:13:41 UTC+1:

> Dear cp2k users,
>
> I am now trying to use WB97M_V hybrid functional for calculation of 
> properties of periodic system.
>
> I want to ask if my definition in &XC is rational for this hybrid 
> functional:
> [image: 81a846344e4330dc0bb1a3fceda3f03.png]
>
> Best regards,
> Xuan
>

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