mp2r12ckpt.in

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
  symmetry = C2V
  unit = angstrom
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.37000000 ]
    H     [     0.78000000     0.00000000    -0.18000000 ]
    H     [    -0.78000000     0.00000000    -0.18000000 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "cc-pVDZ"
  molecule = $:molecule
)
% auxiliary basis set specification
abasis<GaussianBasisSet>: (
  name = "aug-cc-pVDZ"
  molecule = $:molecule
)
mpqc: (
  checkpoint = yes
  filename = "h2o-mp2r12ap-vdz-avdz"
  savestate = no
  % method for computing the molecule's energy
  mole<MBPT2_R12>: (
    molecule = $:molecule
    basis = $:basis
    aux_basis = $:abasis
    stdapprox = "A'"
    nfzc = 1
    memory = 16000000
    integrals<IntegralCints>:()
    % reference wavefunction
    reference<CLHF>: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
      integrals<IntegralCints>:()
    )
  )
)