CHROMIUM

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).

Chromium 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
  
     1.629       0.006194
s    0.5124     -0.273336
     0.1060      0.605083
     0.03778     0.565932
  
    18.64        0.061991
     4.940       0.268574
d    1.586       0.453499
     0.5810      0.362659
     0.2161      0.190379

Potential


     n    Expn.     C (AREP)     C (SO)

     2    0.604000   20.500301
     2    0.709300  -65.953875
s-d  2    0.904200  115.603408
     2    1.091800  -68.626681
     1    1.739500   13.323779
     0    8.372200    3.152809
  
     2    0.175600    0.019634   -0.000122
     2    1.020600   96.546965    1.952357
p-d  2    1.193400 -186.337208   -3.897724
     2    1.443600  109.437382    1.941335
     1    4.163700    7.510340   -0.123406
     0    4.569000    5.510864    0.011417
  
     2    0.337400   -0.189848   -0.001457
     2    1.104400   -2.217074    0.003171
d    2    3.444400  -10.171613    0.004179
     2   13.095000  -31.332519   -0.002219
     1   41.701000  -12.178556    0.084857

Chromium 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)

                (-3.5569)  (-0.2417)
s    46.37      -0.007582   0.001610
     14.82       0.049631  -0.009594
      6.133     -0.412313   0.105304
      1.630      0.651541  -0.204821
      0.6412     0.589027  -0.314868
      0.09551    0.004334   0.621373
      0.3759     0.000341   0.526145

                 (-2.2598)
p    43.20      -0.010112
     17.78       0.001231
      7.661     -0.071922
      3.077      0.276245
      1.266      0.591470
      0.4935     0.274418

                 (-0.5588)
d    34.02       0.023088
      9.432      0.124527
      3.159      0.333931
      1.080      0.474107
      0.3466     0.341319
      0.09120    0.058317

Potential


     n   Expn.      C (AREP)     C (SO)
 
     2    3.083600  -28.406078
     2    3.577700   91.176165
s-d  2    4.652700 -171.883828
     2    6.151000  181.425115
     1   23.502400   10.198945
     0   20.169100    3.059802
  
     2    2.440000  -18.258059   -0.214785
     2    2.892200   59.418142    0.773559
p-d  2    3.883000 -113.841801   -1.743125
     2    5.255400  117.491030    2.100505
     1    8.935300   -4.185364   -0.394159
     0   18.839800    5.408047    0.024627
 
     2   10.019100   -3.359513    0.019023
d    2   29.926500  -24.589570    0.108092
     2   97.390400  -61.441873    0.499853
     1  329.051200   -8.379354    0.676580