tm-jastrows/Co+_avtz_dft_parameters.casl at master · simulak1/tm-jastrows · GitHub

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JASTROW:
  TERM 1:
    Rank: [ 2, 0 ]
    Rules: [ 1=2 ]
    e-e basis: [ Type: natural power, Order: 9 ]
    e-e cutoff:
      Type: polynomial
      Constants: [ C: 3 ]
      Parameters:
        Channel 1-2:
          L: [ 4.50000000000000, fixed, limits: [ 1.000000000000000E-003, +Inf
               ] ]
    Linear parameters:
      Channel 1-2:
        c_2: [ 0.397721059769711, optimizable ]
        c_3: [ -0.370455572125240, optimizable ]
        c_4: [ 0.355923520885853, optimizable ]
        c_5: [ -0.258133257607756, optimizable ]
        c_6: [ 0.124853728291985, optimizable ]
        c_7: [ -3.858906782055042E-002, optimizable ]
        c_8: [ 6.962498880152157E-003, optimizable ]
        c_9: [ -5.414282494787316E-004, optimizable ]
  TERM 2:
    Rank: [ 1, 1 ]
    Rules: [ Z, 1=2 ]
    e-n basis: [ Type: natural power, Order: 9 ]
    e-n cutoff:
      Type: polynomial
      Constants: [ C: 3 ]
      Parameters:
        Channel 1-n1:
          L: [ 1.00000000000000, fixed, limits: [ 1.000000000000000E-003, +Inf
               ] ]
    Linear parameters:
      Channel 1-n1:
        c_2: [ 0.585370306969616, optimizable ]
        c_3: [ 1.58030700214649, optimizable ]
        c_4: [ -16.8334664791140, optimizable ]
        c_5: [ 125.231664709052, optimizable ]
        c_6: [ -400.982020947578, optimizable ]
        c_7: [ 691.664506251723, optimizable ]
        c_8: [ -610.457676522142, optimizable ]
        c_9: [ 222.216519002745, optimizable ]
  TERM 3:
    Rank: [ 2, 1 ]
    Rules: [ Z, 1=2 ]
    e-e basis: [ Type: natural power, Order: 4 ]
    e-n basis: [ Type: natural power, Order: 4 ]
    e-n cutoff:
      Type: polynomial
      Constants: [ C: 3 ]
      Parameters:
        Channel 1-n1:
          L: [ 1.00000000000000, fixed, limits: [ 1.000000000000000E-003, +Inf
               ] ]
    Linear parameters:
      Channel 1-1-n1:
        c_1,2,2: [ 0.319226031420917, optimizable ]
        c_1,3,2: [ 5.12856684824016, optimizable ]
        c_1,3,3: [ -29.6700142984558, optimizable ]
        c_1,4,2: [ -2.82025729581544, optimizable ]
        c_1,4,3: [ 28.8756234264465, optimizable ]
        c_1,4,4: [ -32.8838324220256, optimizable ]
        c_2,3,1: [ 5.19904727380054, optimizable ]
        c_2,4,2: [ -25.7368747464735, optimizable ]
        c_3,1,1: [ -1.45171241911057, optimizable ]
        c_3,2,1: [ -1.04090245021777, optimizable ]
        c_3,2,2: [ 44.3275998886053, optimizable ]
        c_3,3,1: [ -10.9475667673026, optimizable ]
        c_3,3,2: [ 0.768914366933183, optimizable ]
        c_3,3,3: [ -151.215968549568, optimizable ]
        c_3,4,2: [ 42.9552166198061, optimizable ]
        c_3,4,3: [ 20.2553031913336, optimizable ]
        c_3,4,4: [ -35.5986911158584, optimizable ]
        c_4,1,1: [ 5.60423673122053, optimizable ]
        c_4,2,1: [ -11.5970272444327, optimizable ]
        c_4,2,2: [ -23.6657661384027, optimizable ]
        c_4,3,1: [ 24.2788886554265, optimizable ]
        c_4,3,2: [ 5.33554654991663, optimizable ]
        c_4,3,3: [ 122.097057067557, optimizable ]
        c_4,4,2: [ -22.0830291014078, optimizable ]
        c_4,4,3: [ -59.4871930464625, optimizable ]
        c_4,4,4: [ 65.6544476915856, optimizable ]