File: WB97X_2LP.sec

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cp2k 2025.2-1
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@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 -0.321208E+0
        _COS0 5.53261E-01
        _COS1 -1.16626E+00
        _COS2 6.84409E+00
        _COS3 -8.90640E+00
        _COS4 0.0E0
        _CSS0 1.15698e+00
        _CSS1 -3.31669e+00
        _CSS2 6.27265e+00
        _CSS3 -4.51464e+00
        _CSS4 0.0E0
        _CX0 2.51767e-01
        _CX1 1.57375e-00
        _CX2 -5.26624e+00
        _CX3 6.74313e+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 0.678792
          SCALE_LONGRANGE 0.321208
          # Adjust the cutoff radius according to your box sizes
          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
            # A smaller cutoff can be used to save computation time
            CUTOFF  ${WFC_GPW_CUTOFF-300}
            REL_CUTOFF 50
          &END
         &END INTEGRALS
         SCALE_T  0.581569
         SCALE_S  0.477992
      &END
    &END XC