tm-jastrows/Cu+_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: [ 0.411595574597096, optimizable ]
        c_3: [ -0.450164729731063, optimizable ]
        c_4: [ 0.512800043728465, optimizable ]
        c_5: [ -0.446941459225449, optimizable ]
        c_6: [ 0.258045548163898, optimizable ]
        c_7: [ -9.089382385987232E-002, optimizable ]
        c_8: [ 1.765431126652053E-002, optimizable ]
        c_9: [ -1.415493325849994E-003, 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: [ 0.948205962171324, optimizable ]
        c_3: [ 1.26086229267291, optimizable ]
        c_4: [ -8.01906320492934, optimizable ]
        c_5: [ 90.4326445958141, optimizable ]
        c_6: [ -314.884276012924, optimizable ]
        c_7: [ 578.052417432839, optimizable ]
        c_8: [ -535.507429551700, optimizable ]
        c_9: [ 205.450224239779, 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: [ 0.194853453771456, optimizable ]
        c_1,3,2: [ 4.98293243993871, optimizable ]
        c_1,3,3: [ -40.7600159646168, optimizable ]
        c_1,4,2: [ 1.09395903513801, optimizable ]
        c_1,4,3: [ 39.8599813842503, optimizable ]
        c_1,4,4: [ -67.7439055902179, optimizable ]
        c_2,3,1: [ 6.25069370424807, optimizable ]
        c_2,4,2: [ -36.1029349671915, optimizable ]
        c_3,1,1: [ -1.83378051184175, optimizable ]
        c_3,2,1: [ 0.349688289794165, optimizable ]
        c_3,2,2: [ 46.5984461521426, optimizable ]
        c_3,3,1: [ -20.1855500455138, optimizable ]
        c_3,3,2: [ 20.0783073612659, optimizable ]
        c_3,3,3: [ -216.572440884174, optimizable ]
        c_3,4,2: [ 10.7764739260147, optimizable ]
        c_3,4,3: [ 73.6852687429665, optimizable ]
        c_3,4,4: [ -27.9833980385908, optimizable ]
        c_4,1,1: [ 6.06232470321256, optimizable ]
        c_4,2,1: [ -10.5353123374593, optimizable ]
        c_4,2,2: [ -57.2266621526714, optimizable ]
        c_4,3,1: [ 24.7384422966732, optimizable ]
        c_4,3,2: [ 70.0068729200475, optimizable ]
        c_4,3,3: [ -13.1936377685161, optimizable ]
        c_4,4,2: [ -37.7183884568440, optimizable ]
        c_4,4,3: [ -14.7941871175068, optimizable ]
        c_4,4,4: [ 43.7584314395517, optimizable ]