source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_nh3hfsultrafine631gsauto.in

% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: dft set test series
% molecule specification
molecule<Molecule>: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
     N     [    -0.003491691200     0.085098190800     0.000000000000 ]
     H     [    -0.469733738400    -0.284591719400     0.806835729600 ]
     H     [    -0.469733738400    -0.284591719400    -0.806835729600 ]
     H     [     0.927694478100    -0.286372034000    -0.000000000000 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "6-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor<SymmMolecularCoor>: (
    molecule = $:molecule
    generator<IntCoorGen>: (
      molecule = $:molecule
    )
  )
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole<CLKS>: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    functional<StdDenFunctional>: name = "HFS"
    integrator<RadialAngularIntegrator>: (grid = ultrafine)
    guess_wavefunction<CLHF>: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis<GaussianBasisSet>: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = no
  % optimizer object for the molecular geometry
  opt<QNewtonOpt>: (
    max_iterations = 20
    function = $..:mole
    update<BFGSUpdate>: ()
    convergence<MolEnergyConvergence>: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)