[CP2K-user] [CP2K:20124] Re: about range-separated functional in CP2K manuscript

[Beliz Sertcan]

As far as I know there is no such collection. 

In cp2k input you can generate the range separation potential with
S_c/r + erf(wr)/r*S_l
for the case of CAM_B3LYP the SCALE_COULOMB is S_c = (1- alpha)
and SCALE_LONGRANGE is S_l = - beta
and OMEGA is w.

Using this format of the input you can find the parameters S_c, S_l and w 
according to the potential of different functionals in their papers. You 
can also check the cp2k/tests directory. For example for wB97X, 
cp2k/tests/QS/regtest-hybrid-4/wB97X-V.inp can be a starting point.

Best,
Beliz

On 22 Apr 2024, at 16:01, xuan wang wrote:

Dear Beliz,

Thank you for your instant answer, and I have achieved the SCALE_COULOMB 
and SCALE_LONGRANGE parameters in  cp2k/data/xc_section directory. 
But only a few files are available, how about the other functionals, such 
as wB97XD, these range-separated functionals?
If there exists the complete package for all the LR correction parameters 
for CP2K?


On Monday 22 April 2024 at 15:52:47 UTC+2 Beliz Sertcan wrote:

Dear Xuan,

You can find the correct CAM_B3LYP section in cp2k/data/xc_section 
directory with all the necessary parameters defined.

Best,
Beliz

On Monday 22 April 2024 at 15:50:00 UTC+2 xuan wang wrote:

Dear CP2K developers,

I look for the manuscript for the &XC_FUNCTIONAL in terms of 
range-separated functional, such as HYB_GGA_XC_CAM_B3LYP, and I find the 
corresponding HF component parameters. I wonder if the displayed _ALPHA and 
_BETA is the same with those in α*(1/r)+β*(erf(wr)/r), the α and β？
And how should I set the SCALE_COULOMB and SCALE_LONGRANGE?
If SCALE_COULOMB = _ALPHA, SCALE_LONGRANGE = _BETA?

Thank you.
Best regards, 

Garrett.

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