MPQC

Basic input file

molecule<Molecule>: (
  symmetry = auto
  unit = angstrom
  { atoms geometry } = {
O [  -0.0533920156     0.0000000000    -0.0413405155]
H [  -0.0502486311    -0.0000000000     0.9200071213]
H [   0.8781214711    -0.0000000000    -0.2789994805]
basis<GaussianBasisSet>: (
  molecule = $:molecule
  name= sto-3g
)
mpqc: (
  checkpoint = no
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  mole<MBPT2>: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 7200000000
    nfzc = auto
      reference<CLHF>: (
      molecule = $:molecule
      basis = $:basis
      total_charge = 0
      memory = 7200000000
    )
  )
)