RHODIUM
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).
Rhodium 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
(-0.2460)
s 0.4291 -0.402565
0.1571 0.537793
0.04589 0.752157
(-0.1924)
p 0.6595 -0.043290
0.08690 0.821774
0.02570 0.263053
(-0.4170)
d 2.900 0.089594
1.435 0.393999
0.5340 0.498095
0.1638 0.252739
Potential
n Expn. C (AREP) C (SO)
2 1.065800 -77.586917
2 1.216700 240.803178
2 1.535300 -278.741068
s-f 2 2.083600 215.335731
2 2.962300 -114.765075
1 3.096600 36.795774
0 15.238500 3.335530
2 0.896300 -59.615091 -3.169421
2 1.036500 208.176072 12.822866
2 1.345900 -285.843081 -20.761585
p-f 2 1.865300 259.176672 17.121728
2 2.500200 -118.676046 -7.216700
1 3.805500 28.717847 0.078326
0 13.410600 5.178185 -0.035749
2 0.486300 -0.354538 0.007201
2 0.264600 -0.038878 -0.005337
2 2.986500 -83.945212 -0.840669
d-f 2 3.982500 205.585428 3.508756
2 5.475500 -192.868875 -3.544587
1 8.452300 18.639743 0.190770
0 1.476500 6.652494 -0.012447
2 0.845800 -0.924496 -0.009670
2 2.083900 -7.141871 0.038715
f 2 6.527300 -21.235776 0.020034
2 20.226700 -85.087994 0.190435
1 64.990400 -24.243014 0.351080
Rhodium Relativistic Effective Potential and Basis Set including
the 4s and 4p subshells (as well as the 5d and 4d subshells)
in the valence shell.
Basis Set
Expn. C(n=4) C(n=5)
(-3.709) (-0.2362)
s 3.050 -0.761175 0.249246
1.368 1.196453 -0.476105
0.4875 0.403630 -0.225794
0.1025 -0.000270 0.605460
0.0371 0.000284 0.561146
(-2.341)
p 5.235 -0.138041
1.488 0.675604
0.5655 0.451405
0.08690 0.022904
0.02570 -0.006393
(-0.4238)
d 2.916 0.077719
1.548 0.359198
0.6070 0.491619
0.1955 0.295530
Potential
n Expn. C (AREP) C (SO)
2 2.339600 -26.990487
2 2.771900 88.469702
2 3.759100 -175.115915
s-f 2 5.706200 340.603644
2 8.720900 -223.211641
1 13.098300 47.580803
0 91.695500 2.796382
2 2.277500 -22.929081 0.701335
2 2.708000 84.586088 -1.494096
2 3.564200 -171.197433 -0.557255
p-f 2 5.251000 316.751902 9.742564
2 7.788300 -225.042054 -12.555350
1 11.984200 49.744820 0.022477
0 70.470000 4.396945 -0.048907
2 2.720100 40.014871 0.726007
2 3.254900 -131.796392 -2.458423
2 4.541100 277.170291 5.385383
d-f 2 6.990000 -353.216335 -7.166747
2 11.212800 332.408397 3.864758
1 36.285600 13.580905 -0.304764
0 30.696700 7.159873 0.014076
2 5.268500 -3.346507 -0.066017
2 14.527100 -36.279906 0.015805
f 2 39.891000 -79.278254 0.728555
2 135.150800 -219.387464 1.387841
1 451.730200 -24.894643 2.612157