Example: unrestricted EDA: Cu(C2H4)2¶

#!/bin/sh


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

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

AMS_JOBNAME=Cu_A $AMSBIN/ams <<eor
System
  atoms
     Cu  0.0 0.0 0.0
  end
end

Task SinglePoint

Engine ADF
  basis
    type DZ
  end
  numericalquality good
  relativity
    level scalar
    formalism ZORA
  end
  spinpolarization 1
  unrestricted
  xc
    dispersion GRIMME4
    gga BP86
  end
EndEngine

eor


AMS_JOBNAME=Ethylene $AMSBIN/ams <<eor
System
  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
end

Task SinglePoint

Engine ADF
  basis
    type DZ
  end
  numericalquality good
  relativity
    level scalar
    formalism ZORA
  end
  xc
    dispersion GRIMME4
    gga BP86
  end
EndEngine

eor


$AMSBIN/ams <<eor
System
  atoms
     C       0.000000000000       0.708069500374       1.888278754032    adf.f=Ethylene|1
     C       0.000000000000      -0.708069500374       1.888278754032    adf.f=Ethylene|1
     H       0.924242618139       1.263978729882       2.061097077561    adf.f=Ethylene|1
     H       0.924242618139      -1.263978729882       2.061097077561    adf.f=Ethylene|1
     H      -0.924242618139       1.263978729882       2.061097077561    adf.f=Ethylene|1
     H      -0.924242618139      -1.263978729882       2.061097077561    adf.f=Ethylene|1
     Cu      0.000000000000       0.000000000000       0.000000000000    adf.f=Cu_A
     C       0.000000000000       0.708069500374      -1.888278754032    adf.f=Ethylene|2
     C       0.000000000000      -0.708069500374      -1.888278754032    adf.f=Ethylene|2
     H       0.924242618139       1.263978729882      -2.061097077561    adf.f=Ethylene|2
     H       0.924242618139      -1.263978729882      -2.061097077561    adf.f=Ethylene|2
     H      -0.924242618139       1.263978729882      -2.061097077561    adf.f=Ethylene|2
     H      -0.924242618139      -1.263978729882      -2.061097077561    adf.f=Ethylene|2
  end
end

Task SinglePoint

Engine ADF
  fragments
     Ethylene Ethylene.results/adf.rkf
     Cu_A Cu_A.results/adf.rkf
  end
  numericalquality good
  relativity
    level scalar
    formalism ZORA
  end
  spinpolarization 1
  unrestricted
  unrestrictedfragments
  xc
    dispersion GRIMME4
    gga BP86
  end
EndEngine

eor