How to control exact-exchange in B3LYP functional

[Rolf David]

I'll guess you need to scale other exchanges part accordingly.

*If *CP2K rescale automatically (0.30+0.72+0.08) to one, you'll be around 
0.27/0.66/0.07 no ?

Best regards,

Rolf

On Tuesday, November 10, 2015 at 12:36:00 PM UTC+1, arobendo mondal wrote:
>
> Dear all,
>
>
> How to control the exact-exchange? Is it sufficient to "FRACTION 0.30" to 
> get 30% exact-exchange or I need to tune other parameters as well.
>
>
> ##################################################
>
>     &XC
>
>       &XC_FUNCTIONAL
>
>        &LYP
>
>          SCALE_C 0.81
>
>        &END LYP
>
>        &BECKE88
>
>          SCALE_X 0.72
>
>        &END BECKE88
>
>        &VWN
>
>          FUNCTIONAL_TYPE VWN5
>
>          SCALE_C 0.19
>
>        &END VWN
>
>        &XALPHA
>
>          SCALE_X 0.08
>
>        &END XALPHA
>
>       &END XC_FUNCTIONAL
>
>       &HF
>
>         FRACTION 0.20
>
>         &SCREENING
>
>           EPS_SCHWARZ 1.0E-9
>
>         &END SCREENING
>
>         &INTERACTION_POTENTIAL
>
>           POTENTIAL_TYPE TRUNCATED
>
>           CUTOFF_RADIUS 3.00
>
>           T_C_G_DATA t_c_g.dat
>
>         &END INTERACTION_POTENTIAL
>
>         &MEMORY
>
>           MAX_MEMORY  64000
>
>         &END MEMORY
>
>       &END HF
>
>     &END XC
> ################################################
>
> many regards
> Arobendo
>
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