NICKEL

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).

Nickel 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

     2.362       0.010376
s    0.8079     -0.238384
     0.1275      0.665229
     0.04398     0.477461
  
    28.73        0.065209
     7.726       0.280565
d    2.496       0.443502
     0.9166      0.359627
     0.3105      0.205313

Potential


     n    Expn.     C (AREP)     C (SO)   

     2    0.937900   43.799377
     2    1.066500 -122.488278
s-d  2    1.320100  170.382907
     2    1.604500  -88.123616
     1    2.269800    8.001575
     0    1.709400    3.674683

     2    0.265300    0.027447    0.000384
     2    1.509200   94.021553    2.678064
p-d  2    1.812800 -187.115489   -5.647966
     2    2.212000  122.751965    3.072273
     1    5.485600   12.053374   -0.138428
     0    7.518900    5.363713    0.012259
 
     2    0.604700   -0.398208   -0.003842
     2    1.937000   -3.115495    0.012924
d    2    5.494600  -11.885995   -0.005573
     2   18.089500  -32.509995    0.021615
     1   53.189400  -11.935028    0.122379

Nickel 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)

                (-5.0162)  (-0.2807)
s    59.26      -0.012413   0.002661
     20.37       0.059874  -0.011158
      8.594     -0.434274   0.104079
      2.394      0.698362  -0.208601
      0.9182     0.561819  -0.275718
      0.1302     0.006025   0.627224
      0.04639   -0.000835   0.509020

                 (-3.3124)
p    53.17      -0.014202
     22.39       0.003736
      9.928     -0.073329
      4.116      0.366242
      1.710      0.555590
      0.6725     0.227109

                 (-0.6926)
d    48.94       0.027018
     13.72       0.145080
      4.640      0.360225
      1.574      0.467673
      0.4864     0.313989
      0.1316     0.053618

Potential


     n    Expn.     C (AREP)      C (SO)   

     2    3.395000  -48.543110
     2    4.345300  106.501105
s-d  2    6.150200 -202.672719
     2    8.677300  218.644477
     1    2.487500    7.880363
     0   31.874400    3.171606

     2    4.042600   54.267602    3.634658
     2    1.780500    1.342317    0.221663
p-d  2    5.532100 -121.264700   -4.681761
     2    7.916900  154.697624    4.987844
     1    2.224400   -6.764236   -0.795442
     0   30.322700    5.445407    0.027092

     2   14.882800   -4.438070    0.050171
d    2   45.522000  -32.098072    0.233592
     2  155.595900  -84.096072    1.484437
     1  571.420200   -9.794457    1.353811