Example: unrestricted EDA: Cu(C2H4)2

Download EDA_Unr_C2H4_Cu_C2H4.run

#!/bin/sh

# An illustration of an unrestricted energy decomposition analysis (unrestricted EDA).

# The open shell Cu atom forms a complex with 2 ethylene molecules.

"$ADFBIN/adf" <<eor
    Atoms
     Cu  0.0 0.0 0.0
    End
    Basis
     Type DZ
     CreateOutput None
    End
    Relativistic Scalar ZORA
    Unrestricted
    Charge 0 1
    NumericalQuality good
    XC
      gga BP86
      DISPERSION GRIMME4
    End
eor
mv TAPE21 Cu_A.t21
rm logfile

"$ADFBIN/adf" <<eor
    Atoms
     C       0.000000000000       0.708069500374       1.888278754032    
     C       0.000000000000      -0.708069500374       1.888278754032    
     H       0.924242618139       1.263978729882       2.061097077561    
     H       0.924242618139      -1.263978729882       2.061097077561    
     H      -0.924242618139       1.263978729882       2.061097077561    
     H      -0.924242618139      -1.263978729882       2.061097077561    
    End
    Basis
        Type DZ
        CreateOutput None
    End
    Relativistic Scalar ZORA
    NumericalQuality good
    XC
      gga BP86
      DISPERSION GRIMME4
    End
eor
mv TAPE21 Ethylene.t21


"$ADFBIN/adf" <<eor
    Atoms
     C       0.000000000000       0.708069500374       1.888278754032    f=Ethylene/1
     C       0.000000000000      -0.708069500374       1.888278754032    f=Ethylene/1
     H       0.924242618139       1.263978729882       2.061097077561    f=Ethylene/1
     H       0.924242618139      -1.263978729882       2.061097077561    f=Ethylene/1
     H      -0.924242618139       1.263978729882       2.061097077561    f=Ethylene/1
     H      -0.924242618139      -1.263978729882       2.061097077561    f=Ethylene/1
     Cu      0.000000000000       0.000000000000       0.000000000000    f=Cu_A
     C       0.000000000000       0.708069500374      -1.888278754032    f=Ethylene/2
     C       0.000000000000      -0.708069500374      -1.888278754032    f=Ethylene/2
     H       0.924242618139       1.263978729882      -2.061097077561    f=Ethylene/2
     H       0.924242618139      -1.263978729882      -2.061097077561    f=Ethylene/2
     H      -0.924242618139       1.263978729882      -2.061097077561    f=Ethylene/2
     H      -0.924242618139      -1.263978729882      -2.061097077561    f=Ethylene/2
    End
    Fragments
        Ethylene Ethylene.t21 
        Cu_A Cu_A.t21 
    end
    Relativistic Scalar ZORA
    UnrestrictedFragments
    Unrestricted
    Charge 0 1
    NumericalQuality good
    XC
      gga BP86
      DISPERSION GRIMME4
    End
eor
mv TAPE21 C2H4_Cu_C2H4.t21