source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/optts_az3scf321gc1opt.in

% Emacs should use -*- KeyVal -*- mode
% this file was automatically generated
% label: transition state optimization test series
% molecule specification
molecule<Molecule>: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
     N     [    -0.353954010900     0.039688692900    -1.061127354100 ]
     H     [     0.322677521800     0.046951921000    -1.805774173300 ]
     C     [     0.132281914400    -0.660560552000     0.116527630800 ]
     C     [    -0.117786146100     1.185077883600    -0.098333914400 ]
     H     [     0.612520785300     0.430156433100     0.746870348400 ]
     H     [    -0.621030198700    -1.141372950500     0.702403356000 ]
     H     [     1.076353236800    -1.164815696400     0.027628671600 ]
     H     [    -1.051063102600     1.264874268300     0.460509620100 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  % molecular coordinates for optimization
  coor<SymmMolecularCoor>: (
    molecule = $:molecule
    generator<IntCoorGen>: (
      molecule = $:molecule
    )
    followed<SumIntCoor>:(
      coor: [
        <StreSimpleCo>:(atoms = [3 5])
        <StreSimpleCo>:(atoms = [4 5])
      ]
      coef = [   1.0 -1.0]
    )
  )
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole<CLHF>: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    total_charge = 0
    multiplicity = 1
    print_npa = yes
    guess_wavefunction<CLHF>: (
      molecule = $:molecule
      total_charge = 0
      multiplicity = 1
      basis<GaussianBasisSet>: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 32000000
    )
  )
  optimize = yes
  % optimizer object for the molecular geometry
  opt<EFCOpt>: (
    max_iterations = 20
    function = $..:mole
    transition_state = yes
    hessian = [ [ -0.1 ] ]
    mode_following = yes
    update<PowellUpdate>: ()
    convergence<MolEnergyConvergence>: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)