Example: Excitations benchmark
******************************

"Download SP_LR-TDDFTB_tbe.run"

   #! /bin/sh

   echo Singlet Excitations
   for f in $AMSHOME/examples/dftb/SP_LR-TDDFTB_tbe/molecules/*.xyz
   do
   cat <<eor > in
   Task SinglePoint
   System
       Atoms
   eor
   cat $f >> in
   cat <<eor >> in
       End
   End
   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              TDDFTB
                  calc singlet
                  print evcontribs
              End
          End
      End
   EndEngine
   eor
   g=`basename $f .xyz`
   echo $g
   AMS_JOBNAME=${g}_SS $AMSBIN/ams <in > $g.SS.out 2>&1
   grep Excitation $g.SS.out
   done
   echo Ready


   echo Triplet Excitations
   for f in $AMSHOME/examples/dftb/SP_LR-TDDFTB_tbe/molecules/*.xyz
   do
   cat <<eor > in
   System
       Atoms
   eor
   cat $f >> in
   cat <<eor >> in
       End
   End
   Task SinglePoint
   Engine DFTB
      Model SCC-DFTB
      ResourcesDir DFTB.org/mio-1-1
      Properties
          Excitations
              TDDFTB
                  calc triplet
                  print evcontribs
              End
          End
      End
   EndEngine
   eor
   g=`basename $f .xyz`
   echo $g
   AMS_JOBNAME=${g}_ST $AMSBIN/ams <in > $g.ST.out 2>&1
   grep Excitation $g.ST.out
   done
   echo Ready
