echo

start h2o_raman_4

title "TDDFT h2o BP86/aug-cc-pVTZ"

geometry
symmetry c1
O     0.00000000     0.00000000     0.12982363
H     0.75933475     0.00000000    -0.46621158
H    -0.75933475     0.00000000    -0.46621158
end

basis  spherical
 O library aug-cc-pVTZ
 H library aug-cc-pVTZ
end

dft
xc becke88 perdew86 
convergence energy 1d-8 nolevelshifting
direct
end

hessian 
thresh 1d-8
profile 
end

property
response  1 8.8559E-2
damping 0.007
end

raman
  resonance
end

task dft optimize
task dft raman
