IRIDIUM
The following basis sets and potentials were taken from:
R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L.A. LaJohn,
and P.A. Christiansen, J. Chem. Phys., 93, 6654 (1990).
Iridium Relativistic Effective Potential and Basis set including
the 5d, 6s, and 6p subshells in the valence space. Note, the larger
valence space potential will give more accurate results.
Basis Set
Expn. C(n=5) C(n=6)
(-0.3006)
0.4629 -0.4599
s 0.1557 0.8047
0.0459 0.5378
(-0.2057)
0.6320 -0.08973
p 0.1433 0.5790
0.0464 0.5449
(-0.4814)
1.2116 0.4594
d 0.4720 0.4666
0.1888 0.2233
0.0762 0.0393
Potential
n Expn. C (AREP) C (SO)
2 0.841300 27.137774
2 0.950200 -97.933943
2 1.207100 212.038792
s-g 2 1.670200 -248.607844
2 2.417900 227.195431
2 3.391600 -97.368588
1 5.762500 47.978085
0 18.472500 6.553921
2 0.656300 57.662289 3.410684
2 0.725200 -154.396931 -12.219466
2 0.903400 247.695863 29.761113
p-g 2 1.231100 -276.296471 -42.962703
2 1.788300 270.382464 34.879948
2 2.381200 -159.552686 -16.555653
1 3.082000 41.999567 -0.439468
0 11.048600 5.935458 -0.120844
2 0.285400 -0.120884 -0.021110
2 0.832900 -1.391112 0.130434
2 1.774600 43.520832 -0.849885
d-g 2 2.238300 -142.591128 -1.549617
2 3.049400 247.567713 11.135395
2 4.092200 -151.512447 -11.591183
1 6.558000 24.362541 0.708383
0 5.538700 8.044630 -0.072192
2 0.308300 -19.304009 0.120491
2 0.346300 60.738648 -0.311402
2 0.429300 -107.938209 0.347722
f-g 2 0.573500 136.659596 -0.261131
2 0.795000 -107.831634 0.203504
2 1.150900 58.891726 -0.141935
1 4.225800 29.420352 0.004939
0 9.362600 5.931432 0.001147
2 0.867200 -0.918687 -0.027492
2 2.101600 -9.341831 0.057881
2 5.732000 -33.087321 -0.131294
g 2 14.906100 -110.599310 0.518190
2 50.870400 -266.874155 0.120007
1 154.076300 -50.383438 1.992777
Iridium Relativistic Effective Potential and Basis set including
the 5s, 5p, 5d, and 6s subshells in the valence space.
Basis Set
Expn. C(n=5) C(n=6)
(-4.2318) (-0.2977)
2.1794 -4.0936 1.8384
1.8365 4.4553 -2.1038
s 0.5221 0.4669 -0.3063
0.1462 -0.0135 0.6448
0.05139 0.0054 0.5902
(-2.4819)
2.8117 -1.6233
2.4614 1.7686
p 0.8901 0.6328
0.3920 0.1902
0.1447 0.0119
(-0.4815)
1.2150 0.4604
d 0.4725 0.4676
0.1876 0.2234
0.07457 0.0373
Potential
n Expn. C (AREP) C (SO)
2 2.522700 -28.481902
2 2.950800 98.517822
2 3.923900 -206.840922
s-g 2 5.921400 457.169474
2 9.533900 -384.663431
2 16.086800 389.390174
1 46.958800 28.707326
0 39.625300 6.735995
2 2.187300 -32.932955 0.080783
2 2.546400 108.041386 2.058890
2 3.352800 -213.195765 -12.276673
p-g 2 4.924600 419.072997 46.445875
2 7.710300 -382.394429 -67.762370
2 12.325000 340.842742 18.514776
1 33.081000 51.536580 -5.544129
0 63.949400 5.292219 0.044356
2 1.621200 -32.979806 -0.137433
2 1.848200 92.389089 1.035367
2 2.435900 -168.030375 -4.498519
d-g 2 3.488300 302.140793 14.007174
2 5.284700 -324.879108 -21.372302
2 8.073200 295.094670 11.952269
1 20.406100 27.308073 -0.905986
0 23.806500 7.899765 0.047782
2 1.691100 -62.391036 -2.881384
2 1.981900 210.255102 8.863603
2 2.637000 -335.253682 -12.524735
f-g 2 3.819800 374.690416 10.044451
2 5.812000 -257.367404 -4.936898
2 9.100800 215.632560 1.410606
1 21.426100 34.771951 -0.066527
0 35.983100 4.841902 0.002147
2 1.709300 -0.776010 -0.009641
2 4.470600 -12.558315 -0.169439
g 2 11.480300 -70.039891 0.208334
2 32.143500 -133.595445 1.240326
2 102.845200 -394.300592 2.194569
1 348.199900 -51.701433 4.435292