#!/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