KRYPTON

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).

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

Basis Set


     Expn.    C 

             (-1.1843) 
s    1.597   -0.440328 
     0.4865   0.873258 
     0.1694   0.436970 

              (-0.5211) 
p    2.666   -0.069352 
     0.5176   0.609999 
     0.1618   0.507905

Potential


     n    Expn.     C (AREP)     C (SO)
  
     2    3.008700  -81.186060
     2    3.616700  277.684654
s-f  2    4.939100 -298.012342
     2    6.675800  143.602269
     1    5.248500   17.648469
     0   22.395100    3.336640
  
     2    2.646900  -76.909832   -2.293804
     2    3.186500  267.189499    9.377138
p-f  2    4.399200 -323.519297  -13.887917
     2    6.258700  220.480046    6.452271
     1   19.347300   11.694519   -0.533479
     0   17.346900    5.331181    0.023956
  
     2    1.522300  -48.586225   -0.920988
     2    1.783600  156.378100    2.706610
d-f  2    2.350100 -225.409555   -3.363946
     2    3.136800  161.852199    1.630381
     1    9.785100   10.137445   -0.085888
     0    8.549700    7.399992    0.006859
  
     2    1.677500   -0.867674   -0.006144
     2    4.245500  -10.168666   -0.059861
f    2   10.413300  -37.047831    0.171257
     2   33.019100  -82.028862   -0.025887
     1   97.540100  -19.952639    0.463731

Krypton Relativistic Effective Potential and Basis set including the 3d, 4s, and 4p subshells in the valence space.

Basis Set


     Expn.     C

              (-1.1825)
s    1.597   -0.439316
     0.4865   0.868242
     0.1694   0.441180

              (-0.5205)
p    2.666   -0.069626
     0.5176   0.607144
     0.1618   0.510881

              (-3.7052)
d   68.53     0.057099
    19.02     0.276538
     6.195    0.533233
     1.954    0.398730

Potential


     n    Expn.     C (AREP)     C (SO)

     2    2.987200  -78.361242
     2    3.606400  278.319626
s-d  2    4.981200 -296.609320
     2    7.040500  197.151131
     1   22.721000   13.340942
     0   21.712700    3.352396
  
     2    2.612500  -73.707856   -2.193868
     2    3.157500  262.283199    8.954964
p-d  2    4.390000 -317.215031  -13.152760
     2    6.305300  218.150173    5.942030
     1   19.632300   13.320876   -0.595870
     0   17.433400    5.268356    0.025365
  
     2    3.055100   -3.989469   -0.012220
     2   12.096000  -21.258189    0.133190
d    2   41.911600  -50.230622    0.002125
     2  122.377300 -113.973645    1.148264
     1  363.473700  -14.670471    1.091852