mbpt_opt12v2.in

来自「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CH」· IN 代码 · 共 41 行

% molecule specification
molecule<Molecule>: (
  symmetry = D2H
  angstroms = yes
  { atoms geometry } = {
     C [  0.0000   1.0094   0.0000 ]
     C [  0.0000  -1.0094   0.0000 ]
     H [  0.9174   1.6662   0.0000 ]
     H [ -0.9174  -1.6662   0.0000 ]
     H [  0.9174  -1.6662   0.0000 ]
     H [ -0.9174   1.6662   0.0000 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "3-21G"
  molecule = $:molecule
)
mpqc: (
  savestate = no
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole<MBPT2>: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    nfzc = 2
    nfzv = 2
    method = opt1
    algorithm = v2
    reference<HSOSHF>: (
      multiplicity = 3
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)