test4.in

test4.in (text/plain), 1.32 KB, created by Markus Rothe (RETIRED) on 2005-05-15 03:23:42 UTC

% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
  symmetry = C1
  unit = angstrom
  { atoms geometry } = {
 O [     .000000      .000000      .000000]
 C [     .000000      .000000     1.400000]
 C [    1.106765      .000000     2.146523]
 C [    2.398725      .000000     1.488236]
 O [    2.526249      .000000      .274920]
 H [     .822724      .000000     -.475000]
 H [    -.869714      .000000     2.055377]
 H [    1.249450      .000000     3.226134]
 H [    3.312037      .000000     2.081348]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "6-311++G(2d,2p)"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  savestate = yes
  write_pdb = yes
  restart = yes
  print_timings = yes
  debug = yes
  % method for computing the molecule's energy
  coor:<SymmMolecularCoor>: (
    molecule = $:molecule
    generator<IntCoorGen>: (
      molecule = $:molecule
    )
  )
  mole<MBPT2>: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 32000000
    reference<CLHF>: (
      molecule = $:molecule
      basis = $:basis
      coor = $..:coor
      memory = 32000000
    )
  )
  opt<QNewtonOpt>: (
    function =  $..:mole
    update<BFGSUpdate>: ()
    convergence<MolEnergyConvergence>: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)