#!/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"