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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