source: ThirdParty/mpqc_open/src/bin/mpqc/validate/methods/mp2r12ap_abs+.in@ 86fb69

% emacs should use -*- KeyVal -*- mode
 molecule<Molecule>: (
   symmetry = auto
   unit = angstrom
   { atoms geometry } = {
     Ne     [     0.00000000     0.00000000     0.00000000 ]
   }
 )

 basis<GaussianBasisSet>: (
   molecule = $:molecule
   name = "aug-cc-pVDZ"
 )

 abasis<GaussianBasisSet>: (
   molecule = $:molecule
   puream = true
   name = "K32s15f"
 )

 mpqc: (
   checkpoint = no
   savestate = no
   mole<MBPT2_R12>: (
     molecule = $:molecule
     basis = $:basis
     aux_basis = $:abasis
     abs_method = abs+
     spinadapted = true
     stdapprox = "a'"
     ebc = true
     gebc = true
     memory = 10000000
     r12ints = posix
     nfzc = 1
     integrals<IntegralCints>: ()
     reference<CLHF>: (
       molecule = $:molecule
       basis = $:basis
       memory = 24000000
       integrals<IntegralCints>: ()
       guess_wavefunction<HCoreWfn>: (
         molecule = $:molecule
         basis = $:basis
         integrals<IntegralCints>: ()
       )
     )
   )
 )

basis:neon:"K32s15f": [
  ( type: [am = s]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 2657.205  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 4602.41406612605  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 7971.61499999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 13807.2421983782  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 23914.845  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 41421.7265951345  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 71744.5349999999  1.0 }
  )
  ( type: [am = s]
    {exp coef:0} = { 124265.179785403  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.005  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.00866025403784439  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.015  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0259807621135332  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.045  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.0779422863405995  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.135  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.233826859021798  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.405  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 0.701480577065395  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1.215  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 2.10444173119618  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 3.645  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 6.31332519358855  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 10.935  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 18.9399755807657  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 32.805  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 56.819926742297  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 98.4149999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 170.459780226891  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 295.245  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 511.379340680673  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 885.734999999999  1.0 }
  )
  ( type: [am = p]
    {exp coef:0} = { 1534.13802204202  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.021  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.0363730669589464  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.063  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.109119200876839  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.189  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.327357602630518  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.567  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 0.982072807891553  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 1.701  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 2.94621842367466  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 5.103  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 8.83865527102397  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 15.309  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 26.5159658130719  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 45.927  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 79.5478974392158  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 137.781  1.0 }
  )
  ( type: [am = d]
    {exp coef:0} = { 238.643692317647  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.0467653718043597  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.081  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.140296115413079  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.243  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.420888346239237  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 0.729  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 1.26266503871771  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 2.187  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 3.78799511615313  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 6.561  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 11.3639853484594  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 19.683  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 34.0919560453782  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 59.0489999999999  1.0 }
  )
  ( type: [am = f]
    {exp coef:0} = { 102.275868136135  1.0 }
  )
]