tm-jastrows/Fe_avtz_casscf_parameters.casl at master · simulak1/tm-jastrows · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
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: [ 0.391079710839551, optimizable ]
        c_3: [ -0.337574079760245, optimizable ]
        c_4: [ 0.280077363456484, optimizable ]
        c_5: [ -0.146661886750548, optimizable ]
        c_6: [ 3.127738435881346E-002, optimizable ]
        c_7: [ 2.763272897124981E-003, optimizable ]
        c_8: [ -2.091697980512387E-003, optimizable ]
        c_9: [ 2.411380992451344E-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: [ 0.421189593575687, optimizable ]
        c_3: [ 5.68156535231153, optimizable ]
        c_4: [ -64.1491522025573, optimizable ]
        c_5: [ 354.231926298573, optimizable ]
        c_6: [ -1004.49427938259, optimizable ]
        c_7: [ 1573.83884199421, optimizable ]
        c_8: [ -1282.58864700576, optimizable ]
        c_9: [ 428.794376947100, 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: [ 0.359046924836861, optimizable ]
        c_1,3,2: [ 4.40628544574696, optimizable ]
        c_1,3,3: [ -25.5163290440995, optimizable ]
        c_1,4,2: [ 15.6550692867027, optimizable ]
        c_1,4,3: [ -21.3772763563896, optimizable ]
        c_1,4,4: [ 50.5656266924927, optimizable ]
        c_2,3,1: [ 4.02663212776718, optimizable ]
        c_2,4,2: [ -62.8348341173310, optimizable ]
        c_3,1,1: [ -1.12909235602975, optimizable ]
        c_3,2,1: [ -0.406338324266519, optimizable ]
        c_3,2,2: [ 16.6038494474123, optimizable ]
        c_3,3,1: [ -9.58204508403664, optimizable ]
        c_3,3,2: [ 53.2169665528470, optimizable ]
        c_3,3,3: [ -321.896161738073, optimizable ]
        c_3,4,2: [ 60.3582081927492, optimizable ]
        c_3,4,3: [ 116.697917497567, optimizable ]
        c_3,4,4: [ -201.306562687021, optimizable ]
        c_4,1,1: [ 4.34972341778808, optimizable ]
        c_4,2,1: [ -8.69174897989838, optimizable ]
        c_4,2,2: [ -2.94736338119530, optimizable ]
        c_4,3,1: [ 19.0526275217589, optimizable ]
        c_4,3,2: [ -50.8294727941855, optimizable ]
        c_4,3,3: [ 276.943552896406, optimizable ]
        c_4,4,2: [ -6.87109264734859, optimizable ]
        c_4,4,3: [ -142.067641874734, optimizable ]
        c_4,4,4: [ 154.804368978746, optimizable ]