[CP2K-user] [CP2K:20123] Re: about range-separated functional in CP2K manuscript

[Beliz Sertcan]

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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