input.dat

#! RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.


molecule h2o {
    O
    H  1  0.94306
    H  1  0.94306 2  105.96877
}

set {
  reference rhf
  basis 6-31G**
  docc [3, 0, 1, 1]
  r_convergence 12
}

thisenergy = energy('mcscf')