ckpt_clksb3lyp.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 35 行

% -*- KeyVal -*-
% molecule specification
molecule<Molecule>: (
  symmetry = C2V
  angstroms = yes
  { atoms geometry } = {
    O     [     0.00000000     0.00000000     0.36937294 ]
    H     [     0.78397590     0.00000000    -0.18468647 ]
    H     [    -0.78397590     0.00000000    -0.18468647 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "STO-3G"
  molecule = $:molecule
)
mpqc: (
  savestate = yes
  restart = no
  do_energy = yes
  do_gradient = yes
  % method for computing the molecule's energy
  mole<CLKS>: (
    molecule = $:molecule
    basis = $:basis
    memory = 16000000
    functional<StdDenFunctional>: ( name = "B3LYP" )
    reference<CLHF>: (
      molecule = $:molecule
      basis = $:basis
      memory = 16000000
    )
  )
)