tm-jastrows/Cu_avqz_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: [ 0.403418301311441, optimizable ]
        c_3: [ -0.446002900456601, optimizable ]
        c_4: [ 0.480555715113520, optimizable ]
        c_5: [ -0.390290237804336, optimizable ]
        c_6: [ 0.204331052940348, optimizable ]
        c_7: [ -6.499245595568823E-002, optimizable ]
        c_8: [ 1.150729171078293E-002, optimizable ]
        c_9: [ -8.582877342293901E-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: [ 0.963249472151091, optimizable ]
        c_3: [ 1.10628767912869, optimizable ]
        c_4: [ -6.90618512265021, optimizable ]
        c_5: [ 88.1310406793834, optimizable ]
        c_6: [ -312.081403426322, optimizable ]
        c_7: [ 576.912924067080, optimizable ]
        c_8: [ -536.028891552947, optimizable ]
        c_9: [ 206.266759816872, 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: [ 0.182012019808152, optimizable ]
        c_1,3,2: [ 3.51584219687067, optimizable ]
        c_1,3,3: [ -34.6466940866623, optimizable ]
        c_1,4,2: [ 6.43140426167700, optimizable ]
        c_1,4,3: [ 26.2336978638980, optimizable ]
        c_1,4,4: [ -51.8670866601079, optimizable ]
        c_2,3,1: [ 5.47628437870103, optimizable ]
        c_2,4,2: [ -47.3530781265876, optimizable ]
        c_3,1,1: [ -1.98181854902380, optimizable ]
        c_3,2,1: [ 0.717298385949696, optimizable ]
        c_3,2,2: [ 43.9121060789692, optimizable ]
        c_3,3,1: [ -19.5900172886018, optimizable ]
        c_3,3,2: [ 28.6221099810810, optimizable ]
        c_3,3,3: [ -264.740147001411, optimizable ]
        c_3,4,2: [ 29.3003455422134, optimizable ]
        c_3,4,3: [ 83.6986258383712, optimizable ]
        c_3,4,4: [ -49.0509414273345, optimizable ]
        c_4,1,1: [ 6.48321222617949, optimizable ]
        c_4,2,1: [ -12.4083034855647, optimizable ]
        c_4,2,2: [ -46.6768168914429, optimizable ]
        c_4,3,1: [ 27.9828270720794, optimizable ]
        c_4,3,2: [ 42.6571670586300, optimizable ]
        c_4,3,3: [ 71.7244065724698, optimizable ]
        c_4,4,2: [ -34.0693863488218, optimizable ]
        c_4,4,3: [ -55.9787134826625, optimizable ]
        c_4,4,4: [ 75.7269380454646, optimizable ]