tests/h2o_raman_1/h2o_raman_1.nw

echo

start h2o_raman_1

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

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-pVDZ
 H library aug-cc-pVDZ
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
  normal
end

driver
 clear
end

task dft optimize
task dft raman