ckpt_0uksxalpha.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。

% molecule specification
molecule<Molecule>: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [ 0.0 0.0 0.0 ]
    H     [ 0.0 0.0 1.0 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = no
  % method for computing the molecule's energy
  mole<UKS>: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional<StdDenFunctional>: ( name = "XALPHA" )
  )
)