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57 lines
1.4 KiB
Text
57 lines
1.4 KiB
Text
@IF DO_PERIODIC
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@SET MY_POTENTIAL_TYPE MIX_CL_TRUNC
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@ENDIF
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&XC
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&XC_FUNCTIONAL
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&HYB_GGA_XC_WB97X_D
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SCALE 1.0E+0
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_ALPHA 1.0E+0
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_BETA -0.321208E+0
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_COS0 5.53261E-01
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_COS1 -1.16626E+00
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_COS2 6.84409E+00
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_COS3 -8.90640E+00
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_COS4 0.0E0
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_CSS0 1.15698e+00
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_CSS1 -3.31669e+00
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_CSS2 6.27265e+00
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_CSS3 -4.51464e+00
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_CSS4 0.0E0
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_CX0 2.51767e-01
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_CX1 1.57375e-00
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_CX2 -5.26624e+00
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_CX3 6.74313e+00
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_CX4 0.0E0
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_OMEGA 3.00000000E-001
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&END HYB_GGA_XC_WB97X_D
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&END XC_FUNCTIONAL
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&HF
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&SCREENING
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EPS_SCHWARZ ${HF_EPS_SCHWARZ-1.0E-10}
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&END SCREENING
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&INTERACTION_POTENTIAL
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OMEGA 0.3
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POTENTIAL_TYPE ${MY_POTENTIAL_TYPE-MIX_CL}
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SCALE_COULOMB 0.678792
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SCALE_LONGRANGE 0.321208
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# Adjust the cutoff radius according to your box sizes
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CUTOFF_RADIUS ${HF_CUTOFF_RADIUS-10.0}
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&END INTERACTION_POTENTIAL
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&END HF
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&WF_CORRELATION
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&RI_MP2
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BLOCK_SIZE 1
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&END RI_MP2
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&INTEGRALS
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ERI_METHOD GPW
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&WFC_GPW
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# A smaller cutoff can be used to save computation time
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CUTOFF ${WFC_GPW_CUTOFF-300}
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REL_CUTOFF 50
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&END
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&END INTEGRALS
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SCALE_T 0.581569
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SCALE_S 0.477992
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&END
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&END XC
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