#! Optimization followed by frequencies H2O HF/cc-pVDZ

molecule h2o {
  O 
  H 1 0.96
  H 1 0.96 2 104.5
}

set basis cc-pVDZ
optimize('scf')
scf_e, scf_wfn = frequencies('scf', return_wfn=True, dertype=1)


