#! /bin/sh


# An IQA/QTAIM analysis is performed to analyze selected interactions
# in formic acid dimer

AMS_JOBNAME=IQA $AMSBIN/ams <<eor
System
  atoms
     C      -4.777280616716      -2.237679070420       0.027134922119
     O      -4.316098016052      -1.091055032354      -0.045982864295
     O      -4.095233471752      -3.376211708158      -0.036303239453
     H      -5.858352595246      -2.416180987684       0.158163319700
     H      -3.096816965327      -3.182195213950      -0.161436385033
     C      -1.043719708731      -1.744256936204      -0.434121365892
     O      -1.505389993838      -2.890945383925      -0.365122472158
     O      -1.725417179069      -0.605694491898      -0.367592891810
     H      -2.724119170709      -0.799847829461      -0.245243925045
     H       0.037480148811      -1.565749121998      -0.563863149179
  end
end

Task SinglePoint

Engine ADF
  title IQA Analysis for (HCOOH)2
  IQA
    Enabled True
    atomstodo 2 5 7 9
    print Normal
  end
  basis
    type TZP
    core None
  end
  symmetry NOSYM
  xc
    dispersion Grimme3
    gga BLYP
  end
  Relativity
    Level None
  End
EndEngine

eor

# Another IQA analysis for a halogen bonded complex: F-Cl...NH3
# All interactions are calculated - Details printed (verbose mode)

AMS_JOBNAME=IQA2 $AMSBIN/ams <<eor
System
  atoms
     F       0.000001582319       0.000000000000      -3.410515944395
     Cl      0.000001582319       0.000000000000      -1.623156530960
     N       0.000001582319       0.000000000000       0.662184762067
     H      -0.482577891417       0.835852167201       0.991662308171
     H      -0.482577891417      -0.835852167201       0.991662308171
     H       0.965160529792       0.000000000000       0.991662308171
  end
end

Task SinglePoint

Engine ADF
  title IQA Analysis for F-Cl...NH3
  IQA
    Enabled True
    print Verbose
  end
  basis
    type TZ2P
    core None
  end
  symmetry NOSYM
  xc
    dispersion Grimme3
    gga BLYP
  end
  Relativity
    Level None
  End
EndEngine

eor


# IQA analysis for PF5

AMS_JOBNAME=IQA3 "$AMSBIN/ams" << eor

Task SinglePoint
System
    Atoms
        P  0.0            0.0            0.0 
        F  0.0            0.0           -1.59029681775
        F  1.56093864075  0.0            0.0 
        F -0.78046932037  1.35181251664  0.0 
        F  0.0            0.0            1.59029681775
        F -0.78046932037 -1.35181251664  0.0 
    End
End

Engine ADF
  Title IQA Analysis PF5
  Basis
      Type DZP
      Core None
  End
  Symmetry NOSYM
  IQA
      Enabled Yes
      Print Verbose
      AtomsToDo 1 3 
  End
  Relativity
    Level None
  End
EndEngine
eor