Example: NOCV: H+ – CO¶

#! /bin/sh


AMS_JOBNAME=Hplus $AMSBIN/ams <<eor
System
  atoms
     H        -0.010992    0.000002    0.148581
  end
  charge 1
end

Task SinglePoint

Engine ADF
  title [H]+-----[CO] run from H+ and CO fragments, FULL electron calc.!
  Basis Type=SZ Core=None
  numericalquality Good
  scf
    converge 1E-6
    iterations 2500
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
EndEngine
eor

AMS_JOBNAME=CO $AMSBIN/ams <<eor
System
  atoms
     C         0.005191    0.000001    1.248610
     O         0.021536    0.000000    2.359675
  end
end

Task SinglePoint

Engine ADF
  title [CO] run
  Basis Type=SZ Core=None
  numericalquality Good
  scf
    converge 1E-6
    iterations 2500
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
EndEngine
eor


AMS_JOBNAME=HCO $AMSBIN/ams <<eor
System
  atoms
     H        -0.010992    0.000002    0.148581 adf.f=f1
     C         0.005191    0.000001    1.248610 adf.f=f2
     O         0.021536    0.000000    2.359675 adf.f=f2
  end
  charge 1
end

Task SinglePoint

Engine ADF
  title [H]+--[CO], etsnocv acitivated by etsnocv and print etslowdin
  etsnocv
    ekmin 1.5
    enocv 0.05
    rhokmin 1.e-3
  end
  fragments
     f1 Hplus.results/adf.rkf
     f2 CO.results/adf.rkf
  end
  numericalquality Good
  print etslowdin
  scf
    converge 1E-6
    iterations 800
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
EndEngine
eor

$AMSBIN/densf <<eor
adffile HCO.results/adf.rkf
Grid Medium
End
NOCV
  1
  11
  2
  3
  9
  10
END
eor
mv TAPE41 nocv1.t41

$AMSBIN/densf <<eor
adffile HCO.results/adf.rkf
Grid Medium
End
NOCV
  THRESH 0.01
END
eor
mv TAPE41 nocv2.t41

$AMSBIN/densf <<eor
adffile HCO.results/adf.rkf
Grid Medium
End
NOCV
  ALL
END
eor
mv TAPE41 nocv3.t41