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example CAM-B3LYP XC section (#2687)

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Co-authored-by: Beliz Sertcan <beliz.sertcan@uzh.ch>
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Beliz Sertcan 2023-03-16 15:51:23 +01:00 • committed by GitHub
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# CAM-B3LYP functional:
# T Yanai, DP Tew, NC Handy,
# A new hybrid exchange–correlation functional using the
# Coulomb-attenuating method, Chemical Physics Letters 393 (2004)
#
# CUTOFF_RADIUS should be smaller ~box length/2.
#
&XC
&XC_FUNCTIONAL
&HYB_GGA_XC_CAM_B3LYP
_AC 0.81
_ALPHA 0.65
_BETA -0.46
_OMEGA 0.33
&END HYB_GGA_XC_CAM_B3LYP
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&HF_INFO ON
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIX_CL_TRUNC
CUTOFF_RADIUS 4.5
OMEGA 0.33
SCALE_COULOMB 0.19
SCALE_LONGRANGE 0.46
T_C_G_DATA t_c_g.dat
&END
&SCREENING
EPS_SCHWARZ 1.0E-10
SCREEN_ON_INITIAL_P FALSE
&END
&END HF
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM .FALSE.
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL CAMB3LYP
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC