IRON BASIS SETS FOR THE CRYSTAL PROGRAM
=======================================

TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html

Title:    iron 
Author:   M.D. Towler
When:     1992
Comments: optimized in free Fe3+ ion.
          Good for Fe3+ situations
Use:      Fe2O3 (outer d exponent 0.4298)- Ref. 1
Ref:      (1) Theoretical study of electronic, magnetic and structural 
              properties of alpha-Fe2O3 (haematite), M. Catti et al.
              Phys. Rev. B, 51 (1995).
 
26 7
0 0 8 2.0 1.0
 315379.0     0.000227
  45690.0     0.0019
   9677.3     0.0111
   2520.88    0.0501
    759.746   0.1705
    262.964   0.36924
    102.801   0.4033
     42.9733  0.1434
0 1 6 8.0 1.0
    798.262  -0.0052  0.00850
    191.162  -0.068   0.0608
     63.6885 -0.1314  0.2114
     25.3625  0.2517  0.3944
     10.7338  0.6433  0.398
      3.764   0.2825  0.2251
0 1 4 8.0 1.0
     48.1434  0.0122 -0.0215
     17.4579 -0.2278 -0.085
      6.9972 -0.8801  0.201
      3.0791  0.9755  1.3024
0 1 1 0.0 1.0
      1.3137  1.0     1.0
0 1 1 0.0 1.0
      0.5625  1.0     1.0
0 3 4 5.0 1.0
     30.4821  0.0583
      8.692   0.2591
      3.1008  0.5162
      1.1709  0.5656
0 3 1 0.0 1.0
      0.4345  1.0   

Title:    iron
Author:   M.D. Towler
When:     1992
Comments: optimised in free Fe2+ ion
          Good for Fe2+ situations
Use:      FeF2 (outer exponent - 0.315) - Ref. 1
          KFeF3 - Ref. 2
Ref:      (1) Ab initio study of antiferromagnetic rutile-type FeF2
              G. Valerio et al., Phys. Rev. B 52, 2422 (1995)
          (2) R Dovesi et al Faraday Discussions 106 p173 (1997)

26 7
0 0 8 2.0 1.0
  316081.0     0.000227
   45202.0     0.001929
    9627.9     0.0111
    2521.82    0.05
     760.208   0.1705
     262.994   0.3691
     102.856   0.4034
      42.9433  0.1434
0 1 6 8.0 1.0
     797.99   -0.0052  0.00850
     190.956  -0.0681  0.0609
      63.6118 -0.1313  0.2116
      25.3393  0.2522  0.3942
      10.7282  0.642   0.3975
       3.7566  0.2833  0.223
0 1 4 8.0 1.0
      47.5075  0.012  -0.0217
      17.3532 -0.2339 -0.083
       6.9807 -0.8877  0.1988
       3.0729  0.9954  1.2847
0 1 1 0.0 1.0
       1.2936  1.0     1.0
0 1 1 0.0 1.0
       0.5306  1.0     1.0
0 3 4 6.0 1.0
      29.0112  0.0574
       8.0431  0.2635
       2.7087  0.5236
       0.9412  0.5491
0 3 1 0.0 1.0
       0.321   1.0