source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ckpt/ckpt_clscf.in@ 2315f3

% molecule specification
molecule<Molecule>: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole<CLHF>: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction<CLHF>: (
      molecule = $:molecule
      basis<GaussianBasisSet>: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)