CADMIUM


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


L.A. LaJohn, P.A. Christiansen, R.B. Ross, T. Atashroo,
and W.C. Ermler, J. Chem. Phys., 87, 2812 (1987).

Cadmium Relativistic Effective Potential and Basis set including only the 5s and 4d subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set

     Expn.       C      

                 (-0.2802)
s    0.4922     -0.480780
     0.2273      0.572371
     0.0597      0.800746

                 (-0.1855)
p    0.8270     -0.045117
     0.1129      0.588165
     0.0405      0.497886

                 (-0.7172)
d    2.4823      0.361719
     1.0199      0.468259
     0.4190      0.291373
     0.1639      0.083013


Potential

     n    Expn.     C (AREP)     C (SO)

     2    0.806200   31.958779
     2    0.932000 -104.650226
s-f  2    1.180800  173.251184
     2    1.521800 -104.914182
     1    2.083500   23.641065
     0   11.306500    3.908068
  
     2    0.947500  -41.685654   -1.286721
     2    1.102400  145.678085    6.847795
p-f  2    1.440000 -189.842506  -11.425208
     2    1.904500  125.718534    5.720640
     1    7.302500   31.133788   -0.545707
     0   19.805900    5.277714    0.057607
  
     2    0.543400   -0.529760    0.002709
     2    1.575700   -5.009638   -8.685466
d-f  2    1.822500  -15.284320   11.315837
     2    2.541400    6.599100   -8.700626
     1    1.300100   11.883126    2.435470
     0   10.564200    7.847899   -0.130435
  
     2    1.207900   -1.770061   -0.014385
f    2    3.176700  -10.568597    0.058633
     2   12.616300  -49.035676   -0.176933
     1   36.904900  -22.091350    0.263308

Cadmium Relativistic Effective Potential and Basis set including the 4s and 4p subshells (as well as the 5s and 4d subshells) in the valence space.


Basis Set

     Expn.      C(n=4)     C(n=5)

               (-4.744)   (-0.2805)
s    3.416     -1.112705   0.385688
     1.934      1.489720  -0.594327
     0.6238     0.461406  -0.268590
     0.1397    -0.012555   0.616391
     0.04756    0.005477   0.571761

               (-3.124)
p    6.085     -0.143568
     1.854      0.672377
     0.7771     0.446570
     0.1287     0.036175
     0.04050   -0.011047
 
                (-0.7181)
d    3.098      0.192492
     1.568      0.402225
     0.6716     0.419876
     0.2427     0.189211

Potential

     n    Expn.     C (AREP)     C (SO)

     2    2.953500  -29.605932
     2    3.459100   96.456232
     2    4.605200 -189.332247
s-f  2    6.835800  365.014928
     2   10.110100 -208.191142
     1   15.298400   50.423549
     0   97.101100    2.752938
  
     2    2.531000  -27.200862   -1.310562
     2    3.007800   90.017234    4.682607
     2    4.086900 -179.770458  -10.722813
p-f  2    6.190700  347.079574   25.071882
     2    9.262800 -229.023443  -25.748622
     1   14.807000   19.486939    0.870920
     0   10.563000    5.023997   -0.085424
 
     2    3.226600   40.551078    1.079465
     2    3.896000 -133.156220   -3.523411
     2    5.541200  284.732929    7.463403
d-f  2    8.732000 -357.676375  -10.103720
     2   14.259800  299.064778    7.714163
     1   12.156300   17.661066   -0.491322
     0   40.440200    7.211610    0.018820
  
     2    6.887500   -4.227365   -0.044397
     2   19.102900  -45.168518    0.106053
f    2   55.090800  -97.853906    1.142286
     2  189.136700 -277.368979    3.653416
     1  674.748600  -27.822473    4.077490