ANTIMONY

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).

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

Basis Set


     Expn.      C

                (-0.6170)
s    0.5598    -1.941628
     0.4423     2.042137
     0.1121     0.757930

                (-0.3319)
p    0.9967    -0.101418
     0.2405     0.593033
     0.0814     0.531645

Potential


     n     Expn.      C (AREP)      C (SO)
  
     2    1.538600  -71.668585
     2    1.863200  218.258439
s-f  2    2.563200 -279.218776
     2    3.479300  133.407247
     1    1.655100   25.574694
     0   12.017000    6.575950
  
     2    1.075900  -89.666916   -1.381358
     2    1.334400  196.553408    9.345544
p-f  2    1.792400 -224.120134  -14.287174
     2    2.298300  102.898383    6.316092
     1    0.824900   25.757046   -0.551496
     0    9.331400    5.666943   -0.006711
  
     2    0.929500  105.840548    0.480654
     2    1.083900 -230.246982   -3.546182
d-f  2    1.389500  227.468113    9.022713
     2    1.793700 -101.504440   -6.704842
     1    2.759300   31.996452    0.687664
     0   11.142300    7.238140   -0.075661
  
     2    0.718700   -1.163713   -0.020623
f    2    1.996900  -12.072144    0.024892
     2    6.194200  -36.831711    0.033453
     1   20.141700  -27.217131    0.095700

Antimony Relativistic Effective Potential and Basis set including the 4d, 5s, and 5p subshells in the valence space.

Basis Set


     Expn.       C

               (-0.6186)
s    0.5598     -1.944019
     0.4423      2.045073
     0.1121      0.757045

               (-0.3328)
p    0.9967     -0.100816
     0.2405      0.593338
     0.0814      0.531061

                (-1.6099)
d    3.5213      0.299648
     1.6791      0.452924
     0.7781      0.321395
     0.3187      0.090307

Potential


     n     Expn.      C (AREP)      C (SO)

     2    1.322700  -91.234737
     2    1.766000  234.768540
s-f  2    2.471900 -302.154977
     2    3.243900  153.183506
     1    0.971000   25.748160
     0   11.298500    6.542348
  
     2    0.757000   29.665542    2.266637
     2    0.877600  -90.756204   -7.578952
p-f  2    1.127100  147.411832   14.304519
     2    1.426600  -87.661033  -10.503257
     1    1.983700   10.963180    0.006324
     0    1.523100    6.600848   -0.062627
  
     2    1.684900  -27.322866   -1.499169
     2    2.051100   70.007182    4.039459
d-f  2    2.845600 -102.091903   -5.784274
     2    3.948300   90.429729    4.803163
     1    6.624000    0.348690   -0.703425
     0   14.896300    8.325994    0.056984
  
     2    1.645000   -2.231136   -0.042687
f    2    4.410200  -13.318944    0.135370
     2   17.294800  -63.369213   -0.248929
     1   51.863500  -22.877708    0.382301