1% -*- KeyVal -*-
2% molecule specification
3molecule<Molecule>: (
4  symmetry = C2V
5  angstroms = yes
6  { atoms geometry } = {
7    O     [     0.00000000     0.00000000     0.36937294 ]
8    H     [     0.78397590     0.00000000    -0.18468647 ]
9    H     [    -0.78397590     0.00000000    -0.18468647 ]
10  }
11)
12% basis set specification
13basis<GaussianBasisSet>: (
14  name = "STO-3G"
15  molecule = $:molecule
16)
17mpqc: (
18  savestate = yes
19  restart = no
20  do_energy = yes
21  do_gradient = yes
22  % method for computing the molecule's energy
23  mole<CLKS>: (
24    molecule = $:molecule
25    basis = $:basis
26    memory = 16000000
27    functional<StdDenFunctional>: ( name = "SVWN3" )
28    reference<CLHF>: (
29      molecule = $:molecule
30      basis = $:basis
31      memory = 16000000
32    )
33  )
34)
35