#! /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 activated 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