Example: Excited state geometry optimization: N2¶

#!/bin/sh

# Example for a singlet excited state geometry optimization for N_2.

# Needed for such excited state optimizations are the key EXCITATIONS (to
# calculate excitation energies), and the key EXCITEDGO (to select for which 
# excitation a geometry optimization should be performed). 
# In this case a hybrid functional B3LYP is used.


$AMSBIN/ams <<eor
System
  atoms
     N          0.0         0.0       -0.7
     N          0.0         0.0        0.7
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence
    gradients 0.0001
  End
End

Engine ADF
  title N2 Excited state geometry
  allpoints
  beckegrid
    quality good
  end
  excitations
    lowest 10
    onlysing
  end
  excitedgo
    output 2
    state S-.u 1
  end
  basis
    type DZ
    core NONE
    CreateOutput Yes
  end
  xc
    hybrid B3LYP
  end
EndEngine
eor

#!/bin/sh

# Example for a singlet excited state geometry optimization with eigenvector 
# following (subkeyword EIGENFOLLOW of key EXCITEDGO), GGA functional used.


$AMSBIN/ams <<eor
System
  atoms
     N          0.0         0.0       -0.55
     N          0.0         0.0        0.55
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence
    gradients 0.0001
  End
End

Engine ADF
  title N2 Eigenvector follow. Lowest state at the starting geometry is not the lowest at min.
  beckegrid
    quality good
  end
  excitations
    lowest 10
    onlysing
  end
  excitedgo
    eigenfollow
    output 2
    state A 1
  end
  basis
    core NONE
    type DZ
  end
  symmetry NOSYM
  xc
    gga Becke Perdew
  end
EndEngine
eor

echo "StartGeometry"
$AMSBIN/amsreport ams.results/ams.rkf Geometry-Angstrom
echo "EndGeometry"