tddft_h2o.nw

# This tests CIS, TDHF, TDDFT functionality at once
# by using a hybrid LDA, GGA, HF functional for
# spin restricted reference with symmetry on.

start tddft_h2o

echo

title "TDDFT H2O B3LYP/6-31G** QA TEST"

geometry
O     0.00000000     0.00000000     0.12982363
H     0.75933475     0.00000000    -0.46621158
H    -0.75933475     0.00000000    -0.46621158
end

basis
O library 6-31G**
H library 6-31G**
end

dft
xc b3lyp
end

tddft
nroots 10
end

task tddft energy