start h2o

memory total 1000 Mb
permanent_dir ./perm

scratch_dir ./data

basis spherical
* library aug-cc-pvdz
end

md
 system h2o_opt
 cutoff 1.0 qmmm 1.0
 noshake solute
end

dft
xc b3lyp
iterations 1000
end

qmmm
mm_charges expand all
end

tddft
nroots 4
notriplet
end

task qmmm tddft energy

