BISMUTH


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


S.A. Wildman, G.A. Dilabio, P.A. Christiansen
J. Chem. Phys., 107, 9975 (1997).

Bismuth Relativistic Effective Potential and Basis set including the 5d, 6s, and 6p subshells in the valence space.


Basis Set

     Expn.      C

     2.2880     0.067881
     0.8867    -0.604838
s    0.3353     0.443319
     0.2046     0.574648
     0.0784     0.386152
     0.0294    -0.023805
    
     2.6080     0.001637
     0.7985    -0.239926
p    0.5257     0.218701
     0.1711     0.666090
     0.0631     0.362724
     0.0170     0.010790
    
    19.4600    -0.007638
     3.5210    -0.129449
d    2.4050     0.448298
     1.0600     0.496843
     0.4827     0.257642
     0.2120     0.056975

Potential

     n     Expn.      C (AREP)      C (SO)

     2     1.094000    46.636207
     2     1.253000  -147.063475
s-g  2     1.620400   276.432208
     2     2.244900  -281.926073
     2     3.060000   183.988882
     1    10.482400    57.432750
     0    31.725700     6.508426
  
     2     0.262400     0.062824    0.001043
     2     1.098200   -57.619415   -6.113321
     2     1.289800   192.325412   29.082484
p-g  2     1.705700  -238.369414  -49.278142
     2     2.399400   226.721807   40.691240
     2     3.444800  -134.435965  -18.552928
     1     3.990000    48.760521   -0.790538
     0    13.427300     6.002623   -0.211447
  
     2     0.485400    -0.104244   -0.102855
     2     1.707500   -33.683574    4.252432
     2     2.087500    97.760105   -8.350041
d-g  2     2.903200  -173.163398    4.713406
     2     4.411500   306.453421    7.977173
     2     6.702400  -239.507791  -14.429512
     1    10.270000    74.434367    0.841996
     0    60.088100     6.586636   -0.096114
  
     2     0.653300    19.916198   -0.211656
     2     0.747400   -62.923115    0.653102
     2     0.958900   119.543531   -1.156355
f-g  2     1.339900  -211.278289    1.595243
     2     1.989900   293.642523   -1.449394
     2     2.862900  -168.582623    0.532203
     1     4.530900    57.517268    0.017801
     0    17.788500     8.986982    0.000741
  
     2     1.415000    -1.505220   -0.078905
     2     3.421300   -13.811698    0.155847
g    2    10.219200   -57.690952   -0.176479
     2    25.452200  -142.485267    1.070262
     2    86.939200  -394.299186    1.159320
     1   281.814100   -55.704145    3.876872