(NaCl molecule; Hunds case a; rel pec)

atoms H  F

molecule HF

(Total number of states taken into account)
nstates 2

(Total angular momentum quantum  - a value or an interval)
jrot 0-100

(solutionmethod LOBATTO)
(SOLUTIONMETHOD  5POINTDIFFERENCES)

(Defining the integration grid)
grid
  npoints          251 (odd)
  range  0.5 3.00 
  type 0   (nsub)
  re 0.9
end


symmetry Cs(M)


DIAGONALIZER
 SYEVR  (SYEVR)
end


CONTRACTION
  vib
  vmax  200
  enermax 150000
END

poten 1
name "X 1Sigma+"
symmetry +
type   grid
lambda 0
mult   1
units bohr cm-1
values
1.11974 33049
1.13286 29815
1.1392 26580
1.15232 23346
1.16544 20111
1.17856 16877
1.19168 13642
1.2048 10407
1.21116 7302
1.22428 4068
1.24383 -1754
1.25695 -4989
1.26329 -8223
1.27636 -11846
1.28948 -15081
1.3026 -18315
1.31572 -21550
1.33562 -24784
1.35554 -27890
1.37544 -31125
1.4089 -34360
1.44238 -37466
1.47584 -40701
1.52967 -43678
1.60386 -46527
1.73241 -48471
1.88848 -47441
2.01081 -45246
2.11962 -42792
2.2149 -40078
2.31017 -37494
2.40545 -34780
2.50074 -32067
2.59602 -29353
2.69129 -26769
2.79333 -24185
2.89536 -21730
2.9974 -19146
3.10619 -16821
3.22176 -14496
3.34409 -12301
3.46641 -10235
3.60225 -8428
3.74485 -6751
3.89421 -5204
4.0503 -4044
4.20637 -3014
4.36919 -2244
4.52521 -1602
4.68797 -1219
4.85075 -707
10.00    0.0
end

poten 2
name "A 1Sigma+"
type   grid
lambda 1
mult   1
units bohr cm-1
values
1.50439 49433
1.57633 44246
1.64574 40239
1.77412 34536
1.95356 28472
2.06878 24978
2.21622 21071
2.34227 18038
2.47371 15159
2.65351 11713
2.82267 9192
3.01072 7081
3.3305 4247
3.49988 3318
3.80106 2127
4.14534 1397
4.37935 928
4.55151 665
4.78017 453
4.94968 447
10.000   0.0
end

INTENSITY
  absorption
  thresh_intes  1e-30
  thresh_line   1e-30
  temperature   10000  
  nspin 0.5  0.5
  linelist   1p-x-L3.00-J60 
  J,  0.0 - 60
  freq-window        0.0, 1000000.0
  energy low   0., 48925.9296, upper   48925.9296, 350000.0
end

dipole  2 1
name "<A1Sigma + |DMZ|  X1Sigma+ >"
spin   0.0 0.0
lambda  1  0
type   grid
factor   1   (0, 1 or i)
units bohr ea0
values
1.00716 0.412551
1.10814 0.411769
1.20568 0.408672
1.30986 0.402746
1.40381 0.39322
1.51781 0.379062
1.60465 0.357962
1.71486 0.331459
1.80809 0.300328
1.9149 0.27254
2.00486 0.244238
2.1118 0.220565
2.20871 0.198693
2.30242 0.181965
2.40967 0.167293
2.50683 0.15288
2.60743 0.140781
2.70474 0.13074
2.80879 0.120956
2.91285 0.111686
2.99674 0.10319
3.25533 0.083359
3.50391 0.0661
3.75259 0.051929
4.00133 0.039557
4.50915 0.021758
5.00041 0.012191
5.50528 0.006738
6.0035 0.003858
end