source: ThirdParty/mpqc_open/src/bin/mpqc/validate/methods/qmmm2.in@ 1ca493a

% -*- KeyVal -*-

molecule<Molecule>: (
  symmetry = C1
  angstroms = no
  charge = [ 0.1 0.1 0.1 0.1 ]
  include_q  = 0 % set to 0 for QM/MM
  include_qq = 1 % set to 0 for QM/MM
  { atoms geometry } = {
    Q     [     0.0            0.0            2.0        ]
    Q     [     0.0            0.0           -2.0        ]
    Q     [     4.0            0.0            0.0        ]
    Q     [    -4.0            0.0            0.0        ]
    O     [     0.0000     0.0000     0.7450 ]
    H     [     1.4000     0.0000    -0.4000 ]
    H     [    -1.4000     0.0000    -0.4000 ]
  }
)

basis<GaussianBasisSet>: (
  name = "3-21G*"
  molecule = $:molecule
)

mpqc: (
  checkpoint = no
  savestate = no
  do_energy = yes
  do_gradient = yes
  mole<CLHF>: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    guess_wavefunction<CLHF>: (
      molecule = $:molecule
      basis<GaussianBasisSet>: (
        molecule = $:molecule
        name = "STO-3G"
      )
      memory = 16000000
    )
  )
)