BROMINE

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).

Bromine 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 

             (-1.0165)   
s    1.380   -0.510695   
     0.5223   0.776052   
     0.1727   0.601393   

              (-0.4537)   
p    2.537   -0.065975   
     0.4497   0.595214   
     0.1396   0.520679

Potential


      n    Expn.     C (AREP)     C (SO) 

      2    1.846000   39.554527
      2    2.116800 -127.327067
s-f   2    2.703900  226.224707
      2    3.451400 -137.277730
      1    5.180300   34.878343
      0   23.034500    3.163496
  
      2    2.376500  -72.414036   -1.770430
      2    2.820000  241.876011    7.445156
p-f   2    3.795000 -289.872685  -10.970508
      2    5.206000  193.861761    5.093142
      1   14.697000   11.547855   -0.435348
      0   14.289200    5.401446    0.019296
  
      2    1.221600  -42.921552   -0.977748
      2    1.406100  132.842701    2.501792
d-f   2    1.796700 -190.214086   -2.647221
      2    2.299300  130.493379    1.125519
      1    6.968700    9.658866   -0.027344
      0    6.201300    7.503121    0.002062
  
      2    1.401900   -0.689622   -0.004659
      2    3.602000   -8.903298   -0.102547
f     2    8.967000  -33.985401    0.195105
      2   28.135200  -74.117600   -0.018745
      1   83.317900  -19.702532    0.388454

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

Basis Set


     Expn.     C

             (-1.0138) 
s    1.380   -0.508319 
     0.5223   0.768066 
     0.1727   0.607121 

              (-0.4525) 
p    2.537   -0.065692 
     0.4497   0.590587 
     0.1396   0.525242 

              (-3.1094) 
d   62.41     0.057949 
    17.27     0.277462 
     5.583    0.530688 
     1.732    0.404904

Potential


     n    Expn.     C (AREP)     C (SO)   
  
     2    1.813800   41.542666
     2    2.077000 -130.865307
s-d  2    2.651400  229.111352
     2    3.391400 -139.158807
     1    5.079400   34.691664
     0   22.008600    3.138916
  
     2    2.343800  -68.312085   -2.114400
     2    2.790000  236.411370    8.375434
p-d  2    3.775000 -285.209689  -12.007087
     2    5.224000  192.274858    5.418710
     1   15.224200   13.296482   -0.570016
     0   14.209300    5.337790    0.023705
  
     2    2.547800   -3.207467   -0.039374
     2    9.904300  -17.819559    0.262533
d    2   32.943900  -41.367750   -0.562529
     2   98.632800 -102.009529    2.001467
     1  287.780800  -13.964525    0.751481