#! H2O CISD/6-31G** Optimize Geometry by Energies


molecule h2o {
    O
    H 1 1.00
    H 1 1.00 2 103.1
}

set {
  basis 6-31G**
  max_force_g_convergence 0.000001
  max_disp_g_convergence  0.0001
}

set qc_module detci
thisenergy = optimize('cisd', dertype = 0)

