IODINE

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).

Iodine Relativistic Effective Potential and Basis set including only the 5s and 4d subshells in the valence space. Note, the larger valence space potential will give more accurate results.

Basis Set


     Expn.      C

              (-0.8692)
s    0.6803    -2.137311
     0.5208     2.393879
     0.1143     0.606251

              (-0.4014)
p    1.1250    -0.141038
     0.3508     0.580774
     0.1166     0.574250

Potential


     n     Expn.      C (AREP)      C (SO)
 
     2    1.503600 -124.037542
     2    1.874600  235.545458
s-f  2    2.682800 -261.475363
     2    3.446600  144.184313
     1    1.124200   31.003269
     0   11.458300    6.512373
  
     2    1.245400  -95.368794    2.708376
     2    1.582600  188.963297    1.855709
p-f  2    2.242900 -221.153567  -12.604090
     2    2.930100  104.680452   13.890446
     1    0.950300   30.809252   -1.349811
     0   12.782000    5.414640    0.175723
  
     2    0.668500  -50.340552   -0.406356
     2    0.828000  102.276429    2.040806
d-f  2    1.115700 -133.296812   -3.283400
     2    1.419000   75.010821    1.842046
     1    0.503000   19.150171   -0.126998
     0    4.557600    8.099959    0.008442
 
     2    0.922500   -1.447005   -0.028627
f    2    2.569100  -14.188832    0.053177
     2    7.908600  -43.263306   -0.011992
     1   25.061100  -27.740856    0.145245

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

Basis Set


     Expn.      C

              (-0.8722)
s    0.6803    -2.140282
     0.5208     2.397220
     0.1143     0.605638

              (-0.4023)
p    1.1250    -0.140472
     0.3508     0.581615
     0.1166     0.573220

               (-2.2977)
d    3.9502      0.281388
     2.5742      0.264194
     1.3071      0.454733
     0.5116      0.144973

Potential


     n     Expn.      C (AREP)      C (SO)
  
     2    1.530100 -144.298021
     2    1.856600  252.498230
s-f  2    2.584300 -200.156410
     2    3.754200   85.981315
     1    1.138700   32.242393
     0   12.470100    6.451682
  
     2    0.911100   32.437342   -4.471877
     2    1.065800 -101.576028   11.849270
p-f  2    1.389900  169.258592  -12.249761
     2    1.795800 -105.276532    4.741199
     1    2.547900   12.120604    0.929419
     0    1.172500    6.457335   -0.086383
  
     2    0.865300    3.417302   -0.236477
     2    0.899600   -3.978940    0.215437
d-f  2    4.587200  -37.310428    0.734985
     2    5.528200   77.449968   -0.401384
     1   22.208000   18.015099   -0.567771
     0   19.140100    6.869093    0.039591
  
     2    2.006600   -2.606787   -0.057108
f    2    5.412000  -15.301540    0.196209
     2   20.887700  -73.321856   -0.368836
     1   63.821100  -23.430616    0.497524