1% Emacs should use -*- KeyVal -*- mode
2% this file was automatically generated
3% label: basis set test series 1
4% molecule specification
5molecule<Molecule>: (
6  symmetry = D2H
7  unit = angstrom
8  { atoms geometry } = {
9     H     [     0.000000000000     0.000000000000     0.370000000000 ]
10     H     [     0.000000000000     0.000000000000    -0.370000000000 ]
11  }
12)
13% basis set specification
14basis<GaussianBasisSet>: (
15  name = "6-311G"
16  molecule = $:molecule
17)
18mpqc: (
19  checkpoint = no
20  savestate = no
21  restart = no
22  % molecular coordinates for optimization
23  coor<SymmMolecularCoor>: (
24    molecule = $:molecule
25    generator<IntCoorGen>: (
26      molecule = $:molecule
27    )
28  )
29  do_energy = yes
30  do_gradient = yes
31  % method for computing the molecule's energy
32  mole<CLHF>: (
33    molecule = $:molecule
34    basis = $:basis
35    coor = $..:coor
36    memory = 32000000
37    total_charge = 0
38    multiplicity = 1
39    print_npa = yes
40    guess_wavefunction<CLHF>: (
41      molecule = $:molecule
42      total_charge = 0
43      multiplicity = 1
44      basis<GaussianBasisSet>: (
45        molecule = $:molecule
46        name = "STO-3G"
47      )
48      memory = 32000000
49    )
50  )
51  optimize = no
52  % optimizer object for the molecular geometry
53  opt<QNewtonOpt>: (
54    max_iterations = 20
55    function = $..:mole
56    update<BFGSUpdate>: ()
57    convergence<MolEnergyConvergence>: (
58      cartesian = yes
59      energy = $..:..:mole
60    )
61  )
62)
63