#! /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