IRON


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


M.M. Hurley, L.F. Pacios, P.A. Christiansen,
R.B. Ross and W.C. Ermler, J. Chem. Phys., 84,
6840 (1986).

Iron Relativistic Effective Potential and Basis set including only the 4s and 3d subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set

     Expn.       C

     1.921       0.016460
s    0.7000     -0.260057
     0.1139      0.648729
     0.04042     0.499444
  
    24.08        0.061396
     6.376       0.271333
d    2.037       0.449194
     0.7593      0.343495
     0.2913      0.215960

Potential

     n   Expn.      C (AREP)     C (SO)
  
     2    0.817300   53.326512
     2    0.915300 -144.993484
s-d  2    1.107100  193.693196
     2    1.316700 -101.954778
     1    2.085800   20.214622
     0    8.912400    3.224127
  
     2    0.222900    0.023527    0.000834
     2    1.295400   92.195760    2.290941
p-d  2    1.557600 -187.783854   -4.922464
     2    1.890400  121.008554    2.761572
     1    4.917500   12.368421   -0.069559
     0    7.788900    5.203414    0.010862
  
     2    0.495200   -0.335382   -0.003449
     2    1.503900   -2.398790    0.011266
d    2    3.966900   -8.887219   -0.009194
     2   11.906700  -23.245460    0.016920
     1   34.955200  -11.525059    0.070337

Iron Relativistic Effective Potential and Basis set including the 3s and 3p subshells (as well as the 4s and 3d subshells) in the valence space.


Basis Set

     Expn.     C (n=3)    C (n=4)

                (-4.2579)  (-0.2614)
s    53.50      -0.015485   0.003527
     17.72       0.072914  -0.014782
      7.377     -0.432651   0.106541
      2.018      0.665238  -0.203188
      0.7799     0.586413  -0.297126
      0.1142     0.004795   0.627001
      0.04189   -0.000047   0.513742

                 (-2.7638)
p    49.12      -0.009694
     20.50      -0.005483
      8.987     -0.070899
      3.682      0.305922
      1.522      0.581179
      0.5927     0.259143

                 (-0.6342)
d    41.45       0.024975
     11.54       0.135247
      3.885      0.348696
      1.324      0.471837
      0.4167     0.324858
      0.1133     0.054924

Potential

     n   Expn.      C (AREP)     C (SO)
  
     2    3.440300  -29.522119
     2    4.060600   94.514355
s-d  2    5.464600 -185.513013
     2    7.533300  213.257168
     1    4.662800    1.000943
     0   28.740300    3.351345
  
     2    2.944600  -19.132892   -0.209596
     2    3.483400   62.185548    0.813738
p-d  2    4.661800 -118.630095   -2.016082
     2    6.300600  122.397478    2.622968
     1   10.565400   -1.599610   -0.458125
     0   21.843900    5.251981    0.025790
  
     2   12.422400   -3.922736    0.032419
d    2   37.316300  -28.149562    0.161523
     2  124.069100  -71.936677    0.874003
     1  435.193700   -8.993194    0.963903