atoms Ca H

molecule CaH

(Total number of states taken into account)
nstates 4

(Total angular momentum quantum  - a value or an interval)
jrot 0.5 - 61.5

symmetry  Cs(M)

(Defining the integration grid)
grid
  npoints  501  (odd)
  range  1.3, 6.0
  type 0   (nsub)
end

DIAGONALIZER
 SYEV (SYEVR)
 enermax 50000.0
end


CONTRACTION
  vib
  vmax 16 21 26
end

poten 1
name "X2Sigma+"
symmetry +
lambda 0
mult 2
type MLR
values
TE           0.00000000000000E+00
RE           2.00236181911785E+00
AE           1.45543036315477E+04
RREF        -1.00000000000000E+00
P            4.00000000000000E+00
NL           4.00000000000000E+00
NR           8.00000000000000E+00
B0          -2.51333477225572E+00
B1          -1.63674962593499E+00
B2          -2.25956893509121E+00
B3          -1.71098225480479E+00
B4          -1.39283636046791E+00
B5          -3.00792835316729E+00
B6          -4.91275960417712E-01
B7           0.00000000000000E+00
B8           0.00000000000000E+00
A1           0.00000000000000E+00
A2           0.00000000000000E+00
A3           0.00000000000000E+00
A4           0.00000000000000E+00
A5           0.00000000000000E+00
A6           4.82400000000000E+05
A7           0.00000000000000E+00
A8           8.50400000000000E+06
end

poten 2
name "A2Pi"
type EMO
lambda 1
mult   2
values
TE           1.44160017423875E+04
RE           1.97491807019504E+00
AE           2.99960930237289E+04
RREF        -1.00000000000000E+00
PL           2.00000000000000E+00
PR           2.00000000000000E+00
NL           3.00000000000000E+00
NR           6.00000000000000E+00
A0           1.29248211393254E+00
A1           2.69950208576923E-01
A2           3.70823736439836E-01
A3           2.47388017711678E-01
A4           2.70961238777987E+00
A5           0.00000000000000E+00
A6           0.00000000000000E+00
end



poten 3
name "B2Sigma+"
lambda 0
symmetry +
mult 2
type EMO
values
TE           1.57588715173565E+04
RE           1.93950187043354E+00
AE           2.99960930237289E+04
RREF         2.01000000000000E+00
PL           4.00000000000000E+00
PR           4.00000000000000E+00
NL           2.00000000000000E+00
NR           6.00000000000000E+00
A0           1.30838504098796E+00
A1           1.44737472686017E-01
A2           2.39503258144167E-01
A3          -9.62102220600499E-01
A4           0.00000000000000E+00
A5           0.00000000000000E+00
A6           0.00000000000000E+00
end



poten 4
name "D2Sigma+"
mult   2  (2S+1)
symmetry +
lambda 0
type Morse
values
TE           1.84575781166908E+04
RE           2.78000000000000E+00
A            8.00000000000000E-01
A0           2.99990000000000E+04
RREF        -1.00000000000000E+00
A3           2.20400000000000E+03
A4           4.22000000000000E+02
A5           0.00000000000000E+00
A6           0.00000000000000E+00
end



spin-orbit-x 3 2
name "<B2Sigma+|LS|A2Pi>"
spin 0.5 0.5
lambda 0 1
sigma -0.5 0.5
factor    i   (0, 1 or i)
<x|LZ|y>  0 -i
morphing
type polynom_decay_24
values
RE           1.97400000000000E+00
BETA         8.00000000000000E-01
GAMMA        2.00000000000000E-02
P            6.00000000000000E+00
B0          -2.90084456820047E+00
B1          -1.69890891525742E+01
B2          -1.04487318738598E+01
B3           0.00000000000000E+00
BINF         1.00000000000000E+00
end


spin-orbit-x 2 2
name "<A2Pi|LS|A2Pi>"
spin 0.5 0.5
lambda 1 1
sigma 0.5 0.5
factor    i   (0, 1 or i)
<x|LZ|y>  -i -i
morphing
type polynom_decay_24
values
RE           1.94400000000000E+00
BETA         8.00000000000000E-01
GAMMA        2.00000000000000E-02
P            6.00000000000000E+00
B0           1.17459640645068E+00
B1           5.93525604696565E-01
B2           2.19234783639528E-01
B3           0.00000000000000E+00
BINF         1.00000000000000E+00
end


spin-orbit-x 4 2
name "<B2Sigma+|LS|A2Pi>"
spin 0.5 0.5
lambda 0 1
sigma -0.5 0.5
factor    i   (0, 1 or i)
<x|LZ|y>  0 -i
type polynom_decay_24
values
RE           1.97400000000000E+00
BETA         8.00000000000000E-01
GAMMA        2.00000000000000E-02
P            6.00000000000000E+00
B0           3.68375940215317E+00
B1           0.00000000000000E+00
B2           0.00000000000000E+00
B3           0.00000000000000E+00
BINF         0.00000000000000E+00
end


Lx 2 3
name "<A|lx|B>"
lambda     1 0
spin   0.5 0.5
<x|lz|y>  -i 0
factor    i   (0, 1 or i)
morphing
type polynom_decay_24
values
RE           1.94400000000000E+00
BETA         8.00000000000000E-01
GAMMA        2.00000000000000E-02
P            6.00000000000000E+00
B0          -6.89687863189845E+00
B1          -2.22822783777800E+00
B2          -6.50642740312282E+01
B3           0.00000000000000E+00
BINF         1.00000000000000E+00
end



Lx 2 4
name "<A|lx|D>"
lambda     1 0
spin   0.5 0.5
<x|lz|y>  -i 0
factor    i   (0, 1 or i)
type polynom_decay_24
values
RE           1.94400000000000E+00
BETA         8.00000000000000E-01
GAMMA        2.00000000000000E-02
P            6.00000000000000E+00
B0          -1.90751284539914E-01
B1           6.19042344069379E+00
B2          -2.33212156077462E+01
B3           0.00000000000000E+00
BINF         1.00000000000000E+00
end




(Yadin 2012 X2Sigma+ BOBROT)
Bob-Rot  1 1
name "<X2Sigma|BR|X2Sigma>"
mult 2
lambda 0 0
type  BOBLEROY
values
RE           2.00103502746410E+00
RREF        -1.00000000000000E+00
P            4.00000000000000E+00
NT           6.00000000000000E+00
A0           0.00000000000000E+00
A1          -5.03855535979109E-02
A2          -5.13530905947977E-02
A3          -4.56238473943331E-02
A4          -5.64613609796610E-02
A5          -9.84331336520046E-02
A6           5.13603354305261E-02
end


bob-rot 2 2
name "A"
spin   0.5 0.5
lambda  1 1
factor  1.0  (0, 1 or i)
type  BOBLEROY
units  cm-1
values
RE           1.94400000000000E+00
RREF        -1.00000000000000E+00
P            4.00000000000000E+00
NT           2.00000000000000E+00
B0          -6.20394809999546E-03
B1           6.40646227953095E-03
B2           0.00000000000000E+00
BINF         0.00000000000000E+00
end


bob-rot 3 3
name "B"
spin   0.5 0.5
lambda  0 0
factor  1.0  (0, 1 or i)
type  BOBLEROY
units  cm-1
values
RE           2.11658959540840E+00
RREF        -1.00000000000000E+00
P            4.00000000000000E+00
NT           2.00000000000000E+00
B0          -2.28323793419726E-02
B1          -2.20690353362900E-02
B2           0.00000000000000E+00
BINF         0.00000000000000E+00
end


spin-rot 1 1
name "X"
spin   0.5 0.5
lambda  0 0
factor  1.0  (0, 1 or i)
type  BOBLEROY
units  cm-1
values
RE           2.00000000000000E+00
RREF        -1.00000000000000E+00
P            4.00000000000000E+00
NT           4.00000000000000E+00
B0           4.44013047953130E-02
B1          -1.05788000992456E-02
B2           1.37598518133089E-02
B3          -1.61728670710192E-02
B4           0.00000000000000E+00
BINF        -2.75064973816735E-03
end


spin-rot 2 2
name "A"
spin   0.5 0.5
lambda  1 1
factor  1.0  (0, 1 or i)
type  BOBLEROY
units  cm-1
values
RE           1.94400000000000E+00
RREF        -1.00000000000000E+00
P            1.00000000000000E+00
NT           3.00000000000000E+00
B0           5.35386558205369E-01
B1          -1.18413156407565E+00
B2           6.20232997293099E-01
B3           0.00000000000000E+00
BINF         0.00000000000000E+00
end

spin-rot 3 3
name "B"
spin   0.5 0.5
lambda  0 0
factor  1.0  (0, 1 or i)
type  BOBLEROY
units  cm-1
values
RE           2.11658959540840E+00
RREF        -1.00000000000000E+00
P            4.00000000000000E+00
NT           2.00000000000000E+00
B0          -7.83985610761861E-01
B1           8.42873095480974E-02
B2          -4.49659818899672E-01
BINF         0.00000000000000E+00
end



spin-spin 2 2
name "A"
spin   0.5 0.5
lambda  1 1
factor  1.0  (0, 1 or i)
type  BOBLEROY
units  cm-1
values
RE           1.94400000000000E+00
RREF        -1.00000000000000E+00
P            1.00000000000000E+00
NT           2.00000000000000E+00
B0           0.00000000000000E+00
B1           0.00000000000000E+00
B2           0.00000000000000E+00
BINF         0.00000000000000E+00
end


diabatic 3 4
name "<A|diab|C>"
lambda 0 0
mult   2 2
factor 1.0
type  Lorentz
values
V0           0.00000000000000E+00
RE           2.66000000000000E+00
GAMMA        8.00000000000000E-04
A            5.00000000000000E-01
end


lambda-p2q 2 2
name "A"
spin   0.5 0.5
sigma -0.5 0.5
type  BOBLEROY
units  cm-1
lambda 1 1
values
RE           1.00000000000000E+00
RREF        -1.00000000000000E+00
P            1.00000000000000E+00
NT           2.00000000000000E+00
B0          -3.24965301025376E+00
B1           5.35158590802880E+00
B2           0.00000000000000E+00
BINF         0.00000000000000E+00
end


lambda-q 2 2
name "A"
spin   0.5 0.5
sigma -0.5 0.5
type  BOBLEROY
units  cm-1
lambda 1 1
values
RE           1.00000000000000E+00
RREF        -1.00000000000000E+00
P            1.00000000000000E+00
NT           2.00000000000000E+00
B0          -3.34515153084922E-01
B1           7.77413035743934E-01
B2           0.00000000000000E+00
BINF         0.00000000000000E+00
end


(Shayesteh CPL 2017 ab initio)
abinitio poten 2
name "A2Pi"
type grid
lambda 1
mult 2
units bohr cm-1
values
2.00    79458.72
2.10    68359.67
2.20    58911.43
2.30    50850.62
2.40    43984.51
2.50    38157.80
2.60    33235.95
2.70    29103.41
2.80    25669.05
2.90    22839.54
3.00    20543.85
3.10    18708.78
3.20    17276.07
3.30    16187.36
3.40    15395.05
3.50    14860.30
3.60    14538.32
3.70    14402.75
3.75    14395.31
3.80    14421.80
3.82    14442.16
3.85    14481.17
3.90    14569.54
4.00    14826.20
4.10    15170.75
4.20    15589.47
4.40    16593.00
4.60    17741.80
4.80    18967.72
5.00    20215.09
5.20    21446.34
5.40    22596.77
5.60    23701.12
5.80    24709.32
6.00    25600.99
6.20    26365.46
6.40    27001.06
6.60    27515.15
6.80    27921.94
7.00    28239.58
7.20    28468.53
7.40    28656.24
7.60    28802.55
7.80    28913.59
8.00    28999.36
8.30    29097.30
8.60    29166.00
9.00    29229.85
9.50    29274.25
10.0    29298.40
10.5    29312.55
11.0    29316.08
11.5    29316.46
12.0    29316.51
12.5    29314.59
13.0    29312.16
13.5    29312.88
14.0    29311.15
end

abinitio poten 3
name "B2Sigma+"
type grid
lambda 0
symmetry +
mult 2
units bohr cm-1
fit_factor 1e1
values
2.00    78880.32
2.10    67943.87
2.20    58666.63
2.30    50762.62
2.40    44055.21
2.50    38386.30
2.60    33630.05
2.70    29667.11
2.80    26394.65
2.90    23717.44
3.00    21559.25
3.10    19844.18
3.20    18515.87
3.30    17513.56
3.40    16792.55
3.50    16310.10
3.60    16026.72
3.70    15916.35
3.75    15915.11
3.80    15946.50
3.82    15967.56
3.85    16007.47
3.90    16095.84
4.00    16342.50
4.10    16667.25
4.20    17056.27
4.40    17970.10
4.60    18966.70
4.80    19878.92
5.00    20400.29
5.20    20441.24
5.40    20291.47
5.60    20164.62
5.80    20099.72
6.00    20120.79
6.20    20243.66
6.40    20476.86
6.60    20815.55
6.80    21251.94
7.00    21762.88
7.20    22286.73
7.40    22880.94
7.60    23486.25
7.80    24059.39
8.00    24605.26
8.30    25406.20
8.60    26146.10
9.00    26994.05
9.50    27816.15
10.0    28389.50
10.5    28754.05
11.0    28972.48
11.5    29103.66
12.0    29182.41
12.5    29230.89
13.0    29260.76
13.5    29278.28
14.0    29287.55
end

abinitio poten 4
name "D2Sigma+"
type grid
mult   2  (2S+1)
symmetry +
lambda 0
units bohr cm-1
fit_factor 1e1
values
2.00    85468.62
2.10    76922.57
2.20    69525.53
2.30    62876.02
2.40    56834.21
2.50    51490.90
2.60    46913.65
2.70    43056.01
2.80    39853.75
2.90    37233.44
3.00    35124.05
3.10    33461.58
3.20    32187.27
3.30    31239.86
3.40    30393.15
3.50    29258.10
3.60    28216.22
3.70    27304.55
3.75    26893.51
3.80    26506.90
3.82    26359.66
3.85    26145.27
3.90    25807.34
4.00    25191.50
4.10    24646.35
4.20    24169.07
4.40    23387.50
4.60    22819.20
4.80    22508.92
5.00    22702.89
5.20    23460.24
5.40    24454.27
5.60    25521.42
5.80    26571.22
6.00    27573.49
6.20    28506.06
6.40    29362.46
6.60    30130.25
6.80    30811.94
7.00    31393.38
7.20    31672.73
7.40    32063.84
7.60    32386.25
7.80    32883.49
8.00    33187.16
8.30    33460.80
8.60    33629.90
9.00    33825.95
9.50    34106.25
10.00    34427.20
10.50    34724.65
11.00    34910.18
11.50    34976.16
12.00    35001.41
12.50    34974.29
13.00    34949.26
13.50    34938.48
14.00    34929.45
end

abinitio spin-orbit-x 3 2
name "<B2Sigma+|LS|A2Pi>"
spin 0.5 0.5
lambda 0 1
sigma -0.5 0.5
factor    i   (0, 1 or i)
<x|LZ|y>  0 -i
type grid
units angstroms  cm-1
values
1.60    -6.500640
1.80    -5.289830
1.93    -4.367106
1.97    -4.040102
2.00    -3.787001
2.10    -2.907162
2.13    -2.635063
2.15    -2.447357
2.30    -1.000716
2.35    -0.489450
2.45    0.588910
2.50    1.162383
2.55    1.763856
2.60    2.398637
2.65    3.072267
2.70    3.790947
2.75    4.560655
2.80    5.385799
2.85    6.267286
2.90    7.200475
2.95    8.174375
3.00    9.172929
3.05    10.177517
3.10    11.171469
3.15    12.138910
3.20    13.068324
3.25    13.951164
3.30    14.781937
3.35    15.557683
3.40    16.277884
3.45    16.943878
3.50    17.558701
3.55    18.126577
3.60    18.652601
3.65    19.142309
3.70    19.601296
3.75    20.034891
3.80    20.447935
3.85    20.844431
3.90    21.228007
3.95    21.601010
4.00    21.965312
4.10    22.671540
4.20    23.349067
4.30    23.993986
4.40    24.600108
4.50    25.161292
4.60    25.673028
4.70    26.133091
4.80    26.541776
4.90    26.900891
5.00    27.213761
end

abinitio spin-orbit-x 2 2
name "<A2Pi|LS|A2Pi>"
spin 0.5 0.5
lambda 1 1
sigma 0.5 0.5
factor    i   (0, 1 or i)
<x|LZ|y>  -i -i
type grid
units angstroms  cm-1
values
1.60    -32.754016
1.80    -33.221309
1.93    -33.652935
1.97    -33.820079
2.00    -33.947280
2.10    -34.370271
2.13    -34.495649
2.15    -34.576332
2.30    -35.173954
2.35    -35.362580
2.45    -35.720132
2.50    -35.886698
2.55    -36.042591
2.60    -36.184493
2.65    -36.307506
2.70    -36.404467
2.75    -36.465529
2.80    -36.478487
2.85    -36.430488
2.90    -36.311365
2.95    -36.117941
3.00    -35.856039
3.05    -35.539116
3.10    -35.184129
3.15    -34.807875
3.20    -34.424321
3.25    -34.044082
3.30    -33.674495
3.35    -33.320340
3.40    -32.984453
3.45    -32.668316
3.50    -32.372455
3.55    -32.096769
3.60    -31.840742
3.65    -31.603592
3.70    -31.384386
3.75    -31.182105
3.80    -30.995698
3.85    -30.824121
3.90    -30.666336
3.95    -30.521369
4.00    -30.388277
4.10    -30.154235
4.20    -29.957774
4.30    -29.793310
4.40    -29.656006
4.50    -29.541693
4.60    -29.446786
4.70    -29.368201
4.80    -29.303288
4.90    -29.249797
5.00    -29.205807
end

abinitio Lx 2 3
name "<A|lx|B>"
lambda     1 0
spin   0.5 0.5
<x|lz|y>  -i 0
factor    i   (0, 1 or i)
type grid
values
1.60    0.041887
1.80    0.060692
1.93    0.080431
1.97    0.085662
2.00    0.089478
2.10    0.102202
2.13    0.106163
2.15    0.108870
2.30    0.131797
2.35    0.140910
2.45    0.162442
2.50    0.175335
2.55    0.190032
2.60    0.206885
2.65    0.226291
2.70    0.248668
2.75    0.274407
2.80    0.303770
2.85    0.336758
2.90    0.372996
2.95    0.411713
3.00    0.451884
3.05    0.492445
3.10    0.532526
3.15    0.571417
3.20    0.608654
3.25    0.643914
3.30    0.676988
3.35    0.707744
3.40    0.736114
3.45    0.762087
3.50    0.785707
3.55    0.807065
3.60    0.826290
3.65    0.843542
3.70    0.859000
3.75    0.872847
3.80    0.885265
3.85    0.896420
3.90    0.906472
3.95    0.915553
4.00    0.923781
4.10    0.938059
4.20    0.949916
4.30    0.959773
4.40    0.967934
4.50    0.974639
4.60    0.980094
4.70    0.984485
4.80    0.987986
4.90    0.990750
5.00    0.992915
end

(Yadin ExoMol 2012 X-X DMC)
dipole  1 1
name "<X2Sigma+|DMZ|X2Sigma+>"
spin   0.5 0.5
lambda  0  0
type   grid
units angstroms debye
values
0.900    -1.21193421783            
1.000    -1.33539834908
1.100    -1.25641790038
1.200    -1.15519000321
1.300    -1.12200333613
1.400    -1.17639284555
1.500    -1.30583639045
1.600    -1.49177018044
1.700    -1.71867165435
1.800    -1.97518989923
1.900    -2.25306355962
2.000    -2.54585052187
2.100    -2.84797252589
2.200    -3.15407811540
2.300    -3.45856301171
2.400    -3.75512928217
2.500    -4.03632724891
2.600    -4.29304035966
2.700    -4.51386464353
2.800    -4.68435860969
2.900    -4.78629932851
3.000    -4.79733005824
3.100    -4.69203937225
3.200    -4.44621203856
3.300    -4.04607305520
3.400    -3.50136431424
3.500    -2.85504254061
3.600    -2.18122182021
3.680    -1.59640000000
3.803    -1.01300000000
4.000    -0.50000000000
4.278    -0.18800000000
4.530    -0.07100000000
5.000    -0.01000000000
end

(Shayesteh CPL 2017 A-A DMC)
dipole  2 2
name "<A2Pi|DMC|A2Pi>"
spin   0.5 0.5
lambda  1  1
type   grid
units bohr ea0
values
2.00    -0.26889
2.10    -0.29030
2.20    -0.31507
2.30    -0.34721
2.40    -0.38524
2.50    -0.42699
2.60    -0.47144
2.70    -0.51684
2.80    -0.56239
2.90    -0.60786
3.00    -0.65294
3.10    -0.69743
3.20    -0.74097
3.30    -0.78336
3.40    -0.82539
3.50    -0.86647
3.60    -0.90676
3.70    -0.94605
3.75    -0.96540
3.80    -0.98451
3.82    -0.99205
3.85    -1.00325
3.90    -1.02175
4.00    -1.05765
4.10    -1.09219
4.20    -1.12521
4.40    -1.18578
4.60    -1.23550
4.80    -1.27091
5.00    -1.28527
5.20    -1.26983
5.40    -1.29497
5.60    -1.22578
5.80    -1.12065
6.00    -0.98709
6.20    -0.83549
6.40    -0.68139
6.60    -0.54053
6.80    -0.42138
7.00    -0.32402
7.20    -0.23578
7.40    -0.17946
7.60    -0.13440
7.80    -0.08880
8.00    -0.06801
8.30    -0.04410
8.60    -0.02866
9.00    -0.01510
9.50    -0.00296
10.0     0.00621
10.5     0.01463
11.0     0.01316
11.5     0.00847
12.0    -0.00048
12.5    -0.00941
13.0    -0.00538
13.5     0.00118
14.0     0.00369
end

(Shayesteh CPL 2017 B-B DMC)
dipole  3 3
name "<B2Pi|DMC|B2Pi>"
spin   0.5 0.5
lambda  0  0
type   grid
units bohr ea0
values
2.00     0.15957
2.10    -0.09520
2.20    -0.26253
2.30    -0.35708
2.40    -0.42067
2.50    -0.47307
2.60    -0.52291
2.70    -0.57468
2.80    -0.62489
2.90    -0.67381
3.00    -0.72221
3.10    -0.76949
3.20    -0.81439
3.30    -0.85941
3.40    -0.90358
3.50    -0.94580
3.60    -0.98651
3.70    -1.02547
3.75    -1.04408
3.80    -1.06191
3.82    -1.06895
3.85    -1.07899
3.90    -1.09520
4.00    -1.12373
4.10    -1.14607
4.20    -1.15914
4.40    -1.13841
4.60    -0.98610
4.80    -0.51245
5.00     0.19603
5.20     0.52181
5.40     0.50410
5.60     0.32272
5.80     0.06743
6.00    -0.24412
6.20    -0.60058
6.40    -0.98778
6.60    -1.37984
6.80    -1.75021
7.00    -2.07116
7.20    -2.30534
7.40    -2.48607
7.60    -2.60830
7.80    -2.62259
8.00    -2.72065
8.30    -2.76637
8.60    -2.65408
9.00    -2.35906
9.50    -1.85193
10.0    -1.30722
10.5    -0.84165
11.0    -0.50007
11.5    -0.29715
12.0    -0.18374
12.5    -0.11049
13.0    -0.06537
13.5    -0.04101
14.0    -0.02600
end

(Shayesteh CPL 2017 A-X DMC)
dipole  2 1
name "<A2Pi|DMC|X2Sigma+>"
spin   0.5 0.5
lambda  1  0
type   grid
units bohr ea0
values
2.00    2.467193
2.10    2.459537
2.20    2.444164
2.30    2.423315
2.40    2.399181
2.50    2.371993
2.60    2.343003
2.70    2.313037
2.80    2.282934
2.90    2.253031
3.00    2.223652
3.10    2.194898
3.20    2.166908
3.30    2.139291
3.50    2.085813
3.60    2.059459
3.70    2.033117
3.75    2.020039
3.80    2.006850
3.82    2.001629
3.85    1.993791
3.90    1.980618
4.00    1.954166
4.10    1.927325
4.20    1.900027
4.40    1.843593
4.60    1.783485
4.80    1.717762
5.00    1.645047
5.20    1.558593
5.40    1.505673
5.60    1.397284
5.80    1.273043
6.00    1.131513
6.20    0.977821
6.40    0.819860
6.60    0.669375
6.80    0.535466
7.00    0.423449
7.20    0.311778
7.40    0.239788
7.60    0.184625
7.80    0.158504
8.00    0.128849
8.30    0.094650
8.60    0.069457
9.00    0.047156
9.50    0.030383
10.0    0.020318
10.5    0.014117
11.0    0.010442
11.5    0.008861
12.0    0.008550
12.5    0.007122
13.0    0.005697
13.5    0.003848
14.0    0.002160
end

(Shayesteh CPL 2017 B-X DMC)
dipole  3 1
name "<B2Pi|DMC|X2Sigma+>"
spin   0.5 0.5
lambda  0  0
type   grid
units bohr ea0
values
2.00     1.725037
2.10     1.711046
2.20     1.679132
2.30     1.649072
2.40     1.626854
2.50     1.607649
2.60     1.592155
2.70     1.578719
2.80     1.566045
2.90     1.553903
3.00     1.541997
3.10     1.530064
3.20     1.518292
3.30     1.506039
3.50     1.480500
3.60     1.466174
3.70     1.450527
3.75     1.442060
3.80     1.432947
3.82     1.429186
3.85     1.423402
3.90     1.413196
4.00     1.390304
4.10     1.362719
4.20     1.328933
4.40     1.229707
4.60     1.044059
4.80     0.646586
5.00     0.015864
5.20    -0.534022
5.40    -0.861814
5.60    -1.126291
5.80    -1.341638
6.00    -1.522810
6.20    -1.663017
6.40    -1.752327
6.60    -1.781230
6.80    -1.752457
7.00    -1.677240
7.20    -1.462893
7.40    -1.344864
7.60    -1.227252
7.80    -1.123600
8.00    -1.050154
8.30    -0.925723
8.60    -0.790024
9.00    -0.624009
9.50    -0.446356
10.0    -0.300254
10.5    -0.187171
11.0    -0.105065
11.5    -0.058759
12.0    -0.032535
12.5    -0.018182
13.0    -0.010113
13.5    -0.006244
14.0    -0.004245
end


INTENSITY
  absorption
  thresh_intes  1e-70
  thresh_line   1e-70
  thresh_dipole 1e-7
  temperature   2000.0
  nspin         0.0  0.5
  selection (rules) 1 1
  linelist   40Ca-1H_19nov2021
  Lande
  J,  0.5, 61.5
  freq-window   0.0, 29900.0
  energy low   -0.001,13700.00, upper   -0.00, 29900.0
END