#! /bin/sh


$ADFBIN/adf << eor
Title [H]+-----[CO] run from H+ and CO fragments, FULL electron calc.! 

atoms cartesian
H        -0.010992    0.000002    0.148581
end

charge 1

basis
H  $ADFRESOURCES/SZ/H
end

symmetry NOSYM

SCF
  Iterations 2500
  Converge 1E-6
end

xc
  gga becke perdew
end

NumericalQuality Good

eor

mv TAPE21 t21.Hydrogen 

$ADFBIN/adf << eor
Title [CO] run

atoms cartesian
    C         0.005191    0.000001    1.248610
    O         0.021536    0.000000    2.359675
end

basis
C  $ADFRESOURCES/SZ/C
O  $ADFRESOURCES/SZ/O
end

symmetry NOSYM

SCF
  Iterations 2500
  Converge 1E-6
end

xc
  gga becke perdew
end

NumericalQuality Good

eor

mv TAPE21 t21.COfragment


$ADFBIN/adf << eor
Title [H]+--[CO], etsnocv acitivated by etsnocv and print etslowdin 

atoms
    H        -0.010992    0.000002    0.148581 f=f1
    C         0.005191    0.000001    1.248610 f=f2
    O         0.021536    0.000000    2.359675 f=f2
end

charge 1

fragments
f1 t21.Hydrogen
f2 t21.COfragment
end

symmetry NOSYM

SCF
  Iterations 800
  Converge 1E-6
end

xc
  gga becke perdew
end

NumericalQuality Good

ETSNOCV RHOKMIN=1.e-3 EKMIN=1.5 ENOCV=0.05

print etslowdin

eor


$ADFBIN/densf <<eor
Grid Medium
End
NOCV
  1
  11
  2
  3
  9
  10
END
eor
mv TAPE41 nocv1.t41

$ADFBIN/densf <<eor
Grid Medium
End
NOCV
  THRESH 0.01
END
eor
mv TAPE41 nocv2.t41

$ADFBIN/densf <<eor
Grid Medium
End
NOCV
  ALL
END
eor
mv TAPE41 nocv3.t41