uks_b88.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 } = {
     C [  0.000   0.000  -0.100]
     H [  0.000   0.857   0.596]
     H [  0.000  -0.857   0.596]
  }
)
mpqc: (
  checkpoint = no
  savestate = no
  do_gradient = yes
  mole<UKS>: (
    molecule = $:molecule
    multiplicity = 3
    functional<SumDenFunctional>: (
     coefs = [ 1.0 1.0 ]
     funcs: [
        <SlaterXFunctional>: ()
        <Becke88XFunctional>: ()
       ]
     )
    basis<GaussianBasisSet>: (
      name = "6-311G**"
      molecule = $:molecule
    )
    memory = 16000000
    guess_wavefunction<UHF>: (
      molecule = $:molecule
      multiplicity = 3
      memory = 8000000
      basis<GaussianBasisSet>: (
        name = "STO-3G"
        molecule = $:molecule
      )
    )
  )
)