RUTHENIUM
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).
Ruthenium 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
(-0.2505)
s 0.3962 -0.433257
0.1494 0.607138
0.04368 0.713761
(-0.1904)
p 0.5725 -0.052877
0.08300 0.826216
0.02500 0.260309
(-0.3831)
d 2.657 0.054810
1.435 0.379528
0.4975 0.541809
0.1405 0.263765
Potential
n Expn. C (AREP) C (SO)
2 0.991100 -71.565225
2 1.141600 228.003540
2 1.464800 -284.921822
s-f 2 1.993000 254.734445
2 2.649100 -129.974243
1 3.197200 27.736591
0 12.944500 3.390431
2 0.796700 -29.943958 -1.456513
2 0.921600 113.427847 6.604672
2 1.208700 -152.272157 -11.245711
p-f 2 1.713400 142.091083 9.397767
2 2.428200 -67.733928 -4.458515
1 3.448600 27.246611 0.060141
0 11.522600 5.291899 -0.040219
2 0.239700 -0.019484 -0.006914
2 0.422700 -0.351891 0.012299
2 1.515700 20.845666 -0.489650
d-f 2 1.811300 -59.393927 0.915280
2 2.253100 53.669865 -0.330186
1 11.239800 14.556512 -0.298508
0 9.818100 6.936321 0.029631
2 0.768900 -0.843802 -0.009776
2 1.888100 -6.691244 0.028036
f 2 5.834800 -19.533928 -0.029955
2 18.125800 -79.454790 0.105983
1 57.637100 -23.905577 0.305277
Ruthenium Relativistic Effective Potential and Basis Set including
the 4s and 4p subshells (as well as the 5s and 4d subshells)
in the valence space.
Basis Set
Expn. C(n=4) C(n=5)
(-3.434) (-0.2365)
s 2.932 -0.709015 0.237574
1.211 1.180543 -0.486191
0.4243 0.365868 -0.239421
0.1101 -0.005464 0.553778
0.03952 0.000877 0.637359
(-2.144)
p 4.944 -0.122856
1.306 0.708466
0.4891 0.409399
0.0830 0.019060
0.0250 -0.004774
(-0.3911)
d 2.285 0.125266
1.259 0.347106
0.5012 0.479342
0.1635 0.276310
Potential
n Expn. C (AREP) C (SO)
2 2.426800 -29.597488
2 2.813200 95.845137
2 3.676400 -184.262414
s-f 2 5.286300 326.304686
2 7.512700 -191.653455
1 11.465600 49.915137
0 56.842800 2.909608
2 2.044500 -24.951089 -1.117440
2 2.422300 86.322522 4.085762
2 3.224000 -172.209998 -9.032624
p-f 2 4.734700 306.918827 19.215250
2 6.777100 -195.847370 -17.776733
1 11.116600 16.672395 0.493298
0 7.635900 5.111609 -0.063278
2 2.491000 37.186612 0.679779
2 2.949400 -121.859436 -2.256334
2 4.027600 248.043860 4.662433
d-f 2 6.028900 -313.838427 -5.815360
2 9.249100 282.903391 2.968725
1 28.466800 12.316150 -0.197193
0 24.186300 7.235750 0.009796
2 4.784200 -3.016806 -0.001420
2 13.047700 -32.880519 0.036649
f 2 35.185000 -73.656528 0.609229
2 119.486400 -202.191050 1.071278
1 392.590700 -24.117332 2.227489