[CP2K-user] [CP2K:20121] about range-separated functional in CP2K manuscript

xuan wang xwgarrett at gmail.com
Mon Apr 22 13:49:25 UTC 2024


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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