# prepare input file; if possible use fresh tddft file
cp ../../tddft/4c-cs-ecd/ref/h2o2-full.out_tddft .
if [ -f ../../tddft/4c-cs/h2o2-full.out_tddft ]; then cp ../../tddft/4c-cs/h2o2-full.out_tddft .; fi

# run script
util/ECD_from_TDDFT.py --files=h2o2-full --states='4' --damping=0.001 --window='4.0-7.0' --gauge=length --points=500 --test > ECD-h2o2

# run test
generic_test ECD-h2o2

# cleaning
rm -f h2o2-full.out_tddft
