COBALT

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).

Cobalt 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

     2.017       0.011884  
s    0.7330     -0.247035  
     0.1202      0.667223  
     0.04171     0.480405  
  
    26.64        0.062973  
     7.071       0.276196  
d    2.251       0.454515  
     0.8039      0.361318  
     0.2857      0.194932

Potential


     n    Expn.     C (AREP)     C (SO)

     2    0.867000   41.987351
     2    0.987000 -118.175362
s-d  2    1.222600  165.507252
     2    1.485700  -86.301432
     1    2.069600    6.806845
     0    1.478600    3.706467

     2    0.246900    0.026888   -0.000580
     2    1.405400   97.555221    2.463348
p-d  2    1.667500 -178.493098   -4.815158
     2    2.079300  108.753857    2.318868
     1    5.261500   12.923869   -0.214587
     0    8.093500    5.227323    0.012912
  
     2    0.532300   -0.328277   -0.003101
     2    1.536500   -2.079793    0.008766
d    2    3.874200   -7.911246   -0.003064
     2   10.969300  -20.625631    0.006849
     1   32.244400  -11.212105    0.067773

Cobalt 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)

              (-4.6316)  (-0.2714)
s    56.12    -0.013829   0.003066
     18.92     0.066060  -0.012870
      7.952   -0.434564   0.105682
      2.198    0.686171  -0.207637
      0.8467   0.570679  -0.285229
      0.1223   0.005740   0.627618
      0.04417 -0.000610   0.510981

              (-3.0344)           
p    49.24    -0.010392           
     20.75    -0.010594           
      9.204   -0.065415           
      3.818    0.348852           
      1.588    0.562280           
      0.6247   0.235624           

              (-0.6617)           
d    44.98     0.026164           
     12.57     0.140828           
      4.244    0.355210           
      1.443    0.469364           
      0.4500   0.318688           
      0.1219   0.054267

Potential


     n    Expn.     C (AREP)      C (SO)   

     2    3.744400  -30.768716
     2    4.402800   96.047186
s-d  2    5.945100 -186.837706
     2    8.187700  214.131606
     1    7.638900    3.174801
     0   29.837900    3.309296
  
     2    2.915500  -28.574965    2.482092
     2    3.644100   90.328092   -5.318134
p-d  2    4.859700 -157.747831    5.064028
     2    6.521300  137.599886   -1.277768
     1    1.707400    1.216568   -0.182253
     0   24.117800    5.099225   -0.002678
  
     2   13.737100   -4.218050    0.041777
d    2   41.343600  -30.009900    0.191001
     2  139.100500  -77.760901    1.151240
     1  499.137700   -9.372248    1.143717