How to control exact-exchange in B3LYP functional

arobendo mondal aroben... at gmail.com
Tue Nov 10 11:35:59 UTC 2015



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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