OSMIUM
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).
Osmium 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)
(-0.2887)
0.3962 -0.5282
s 0.1494 0.8793
0.0436 0.5274
(-0.2148)
0.5755 -0.0954
p 0.1252 0.6991
0.0407 0.4228
(-0.4480)
1.1271 0.4486
d 0.4362 0.4726
0.1727 0.2329
0.0651 0.0376
Potential
n Expn. C (AREP) C (SO)
2 0.802000 26.274256
2 0.907200 -96.176119
2 1.157800 211.952984
s-g 2 1.616300 -253.411645
2 2.365200 228.250831
2 3.387800 -102.191633
1 5.567800 48.779173
0 19.545600 6.438573
2 0.569700 37.432063 -3.218766
2 0.638600 -116.317689 5.399434
2 0.789200 207.202487 3.758105
p-g 2 1.029700 -229.604584 -12.078282
2 1.295900 129.959588 4.873307
2 5.372500 63.953626 -4.168509
1 11.334500 49.047302 -0.643850
0 31.141300 5.689023 -0.104379
2 0.316500 -0.252712 -0.035338
2 0.786500 13.532974 0.032674
2 0.929900 -43.620311 1.627816
d-g 2 1.215000 79.108329 -5.595765
2 1.659800 -120.068513 8.400326
2 2.168000 100.242541 -4.409596
1 8.581600 51.208414 -0.317916
0 30.715700 7.078043 0.032112
2 0.424800 42.012730 -0.991927
2 0.481900 -130.600574 2.935040
2 0.605500 195.075287 -4.078170
f-g 2 0.802100 -184.759510 3.567435
2 1.027800 97.175326 -1.669932
2 4.366800 47.794316 0.064947
1 9.822600 44.163058 0.019024
0 27.932500 4.861011 0.000315
2 0.807800 -0.876579 -0.024948
2 1.953800 -8.941045 0.045105
g 2 5.285300 -31.520309 -0.230611
2 13.878000 -106.301917 0.606274
2 47.062900 -252.037860 0.192441
1 141.497300 -49.823087 1.816831
Osmium 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)
(-3.9577) (-0.2861)
2.2173 -1.8235 0.7875
s 1.4811 2.3471 -1.1362
0.3064 0.4229 -0.3457
0.1404 -0.1548 0.7955
0.04833 0.0336 0.5563
(-2.2998)
3.9040 -0.2269
p 1.4683 0.5787
0.6801 0.4982
0.3074 0.1209
0.1063 0.0059
(-0.4472)
1.1213 0.4561
d 0.4306 0.4718
0.1704 0.2259
0.06810 0.0375
Potential
n Expn. C (AREP) C (SO)
2 2.426900 -32.769308
2 2.844600 110.550120
2 3.784200 -222.005590
s-g 2 5.724100 473.636705
2 9.265400 -411.240493
2 15.674400 389.156373
1 46.986000 27.666621
0 38.683200 6.707425
2 1.983400 -33.744503 0.373267
2 2.317500 107.942668 0.925371
2 3.074600 -207.278724 -9.820517
p-g 2 4.546300 396.811924 41.575996
2 7.135300 -384.670462 -68.208574
2 11.636400 398.631893 36.693566
1 33.217300 26.761615 -3.860765
0 28.848400 9.743717 0.155634
2 1.520300 -24.809449 -0.023542
2 1.753400 79.302610 0.746410
2 2.258800 -148.692781 -3.787183
d-g 2 3.169600 251.077700 11.652036
2 4.664800 -255.171081 -16.963522
2 6.848500 224.030258 9.421419
1 14.548300 30.838577 -0.575082
0 22.595400 7.832594 0.033214
2 1.948800 90.393729 3.730343
2 2.258900 -196.834972 -7.622369
2 2.925800 215.510771 5.998902
f-g 2 4.028100 -153.257818 -2.894123
2 5.842800 101.812991 0.894703
2 18.536500 103.323335 -0.182197
1 50.939600 29.861174 0.035423
0 4.618300 0.961811 -0.001740
2 1.532600 -0.719413 -0.008489
2 4.086200 -11.781179 -0.041877
g 2 10.544400 -65.208198 0.155106
2 28.974600 -124.698361 0.821904
2 93.632000 -372.651010 1.806325
1 314.221200 -50.555684 3.944702