Example: Excitations benchmark¶

#! /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