source: ThirdParty/mpqc_open/src/bin/mpqc/sample/ts.in@ 91c409

% emacs should use -*- KeyVal -*- mode
% molecule specification
molecule<Molecule>: (
  symmetry = CS
  { atoms geometry } = {
    H [  3.045436 -0.697438 -1.596748 ]
    H [  3.045436 -0.697438  1.596748 ]
    N [  2.098157 -0.482779 -0.000000 ]
    C [ -0.582616 -0.151798  0.000000 ]
    H [ -1.171620  1.822306  0.000000 ]
    H [ -1.417337 -1.042238 -1.647529 ]
    H [ -1.417337 -1.042238  1.647529 ]
  }
)
% basis set specification
basis<GaussianBasisSet>: (
  name = "4-31G*"
  molecule = $:molecule
)
mpqc: (
  checkpoint = no
  savestate = no
  % molecular coordinates for optimization
  coor<SymmMolecularCoor>: (
    molecule = $:molecule
    generator<IntCoorGen>: (
      molecule = $:molecule
    )
    followed<OutSimpleCo> = [ "N-inversion" 4 3 2 1 ]
  )  
  % method for computing the molecule's energy
  mole<CLHF>: (
    molecule = $:molecule
    basis = $:basis
    coor = $..:coor
    memory = 16000000
  )
  % optimizer object for the molecular geometry
  opt<EFCOpt>: (
    transition_state = yes
    mode_following = yes
    max_iterations = 20
    function = $..:mole
    update<PowellUpdate>: ()
    convergence<MolEnergyConvergence>: (
      cartesian = yes
      energy = $..:..:mole
    )
  )
)

basis:(
 hydrogen: "4-31G*": [
  (type: [am = s]
   {exp coef:0} = {
          18.73113700      0.03349460
           2.82539440      0.23472690
           0.64012170      0.81375730
   })
  (type: [am = s]
   {exp coef:0} = {
           0.16127780      1.00000000
   })
 ]
 carbon: "4-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         486.96693000      0.01772580
          73.37109400      0.12347870
          16.41345800      0.43387540
           4.34498360      0.56150420
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           8.67352530     -0.12138370      0.06354540
           2.09661930     -0.22733850      0.29826780
           0.60465130      1.18517390      0.76210320
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.18355780      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
 nitrogen: "4-31G*": [
  (type: [am = s]
   {exp coef:0} = {
         671.27950000      0.01759825
         101.20170000      0.12284624
          22.69997000      0.43378214
           6.04060900      0.56141822
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
          12.39359970     -0.11748930      0.06402034
           2.92238280     -0.21399402      0.31120256
           0.83252808      1.17450211      0.75274824
   })
  (type: [am = p am = s]
   {exp coef:1 coef:0} = {
           0.22596400      1.00000000      1.00000000
   })
  (type: [am = d]
   {exp coef:0} = {
           0.80000000      1.00000000
   })
 ]
)