SELENIUM


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).

Selenium 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 

              (-0.8567) 
s    1.340   -0.388566 
     0.3717   0.788462 
     0.1322   0.476038 

              (-0.4000) 
p    2.142   -0.058962 
     0.3854   0.580848 
     0.1195   0.533513 

Potential

     n    Expn.     C (AREP)    C (SO)

     2    2.530900  -77.680224
     2    3.016300  259.822746
s-f  2    4.052400 -286.509483
     2    5.496100  186.876955
     1   15.214700   14.901224
     0   19.290700    3.385407
  
     2    2.152300  -72.917127   -2.723256
     2    2.566600  242.852829   10.002583
p-f  2    3.465100 -298.234401  -14.600980
     2    4.666500  156.365132    8.375164
     1    3.892300   14.579875   -0.520929
     0   13.978300    5.288504    0.023710
 
     2    1.058800  -42.698303   -0.506930
     2    1.213900  130.758051    1.469425
d-f  2    1.541700 -186.894124   -1.758140
     2    1.950300  124.371037    0.819799
     1    6.030500    9.393292   -0.029384
     0    5.369000    7.530381    0.002918
  
     2    1.165000   -0.560052   -0.001224
     2    3.019300   -7.654434   -0.012529
f    2    7.636300  -30.986436    0.077099
     2   23.738800  -66.839419   -0.014666
     1   70.747700  -19.464551    0.310069

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


Basis Set

     Expn.    C

              (-0.8534)
s    1.340   -0.386743
     0.3717   0.779391
     0.1322   0.483679

              (-0.3984)
p    2.142   -0.058712
     0.3854   0.574861
     0.1195   0.539401

               (-2.5498)
d    55.15     0.060746
     15.38     0.280618
      4.947    0.528041
      1.506    0.408321

Potential

     n   Expn.      C (AREP)     C (SO)    

     2    2.585600  -76.463899
     2    3.043400  269.160486
s-d  2    4.032900 -307.330938
     2    5.398900  196.385623
     1   18.187000   29.189408
     0   55.402800    2.910986
  
     2    2.168300  -72.785184   -2.764486
     2    2.578500  252.061761   10.056624
p-d  2    3.485900 -313.299148  -14.089499
     2    4.797900  200.910715    6.427227
     1   14.749000   12.055689   -0.523227
     0   13.464500    5.316860    0.024649
  
     2    2.118200   -2.586387   -0.058154
     2    8.243200  -15.599658    0.338325
d    2   28.677800  -41.256958   -0.858819
     2   93.858100  -98.637849    2.725459
     1  239.639800  -12.614325    0.515995