mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
55 lines
1.3 KiB
Text
55 lines
1.3 KiB
Text
@IF DO_PERIODIC
|
|
@SET MY_POTENTIAL_TYPE MIX_CL_TRUNC
|
|
@ENDIF
|
|
&XC
|
|
&XC_FUNCTIONAL
|
|
&HYB_GGA_XC_WB97X_D
|
|
SCALE 1.0E+0
|
|
_ALPHA 1.0E+0
|
|
_BETA -0.363842E+0
|
|
_COS0 5.18198e-01
|
|
_COS1 -5.85956e-01
|
|
_COS2 4.27080e+00
|
|
_COS3 -6.48897e+00
|
|
_COS4 0.0E0
|
|
_CSS0 9.08460e-01
|
|
_CSS1 -2.80936E+00
|
|
_CSS2 6.02676E+00
|
|
_CSS3 -4.56981E+00
|
|
_CSS4 0.0E0
|
|
_CX0 3.15503E-01
|
|
_CX1 1.04772E+00
|
|
_CX2 -2.33506E+00
|
|
_CX3 3.19909E+00
|
|
_CX4 0.0E0
|
|
_OMEGA 3.00000000E-001
|
|
&END HYB_GGA_XC_WB97X_D
|
|
&END XC_FUNCTIONAL
|
|
&HF
|
|
&SCREENING
|
|
EPS_SCHWARZ ${HF_EPS_SCHWARZ-1.0E-10}
|
|
&END SCREENING
|
|
&INTERACTION_POTENTIAL
|
|
OMEGA 0.3
|
|
POTENTIAL_TYPE ${MY_POTENTIAL_TYPE-MIX_CL}
|
|
SCALE_COULOMB 0.636158
|
|
SCALE_LONGRANGE 0.363842
|
|
CUTOFF_RADIUS ${HF_CUTOFF_RADIUS-10.0}
|
|
&END INTERACTION_POTENTIAL
|
|
&END HF
|
|
&WF_CORRELATION
|
|
&RI_MP2
|
|
BLOCK_SIZE 1
|
|
&END RI_MP2
|
|
&INTEGRALS
|
|
ERI_METHOD GPW
|
|
&WFC_GPW
|
|
CUTOFF ${WFC_GPW_CUTOFF-300}
|
|
REL_CUTOFF 50
|
|
&END
|
|
&END INTEGRALS
|
|
SCALE_T 0.529319
|
|
SCALE_S 0.447105
|
|
&END
|
|
&END XC
|
|
|