PALLADIUM
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).
Palladium 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
(-0.2374)
s 0.4542 -0.370498
0.1720 0.437299
0.0484 0.823803
(-0.1144)
p 0.7368 -0.029964
0.0899 0.351493
0.0262 0.742843
(-0.4649)
d 2.3252 0.278132
1.0020 0.437576
0.4032 0.365623
0.1452 0.150072
Potential
n Expn. C (AREP) C (SO)
2 1.567800 170.326366
2 1.892900 -308.215210
s-f 2 2.563700 278.719707
2 3.516400 -136.468624
1 4.761600 32.850061
0 18.320700 3.320018
2 1.107400 104.993040 7.527888
2 1.344400 -201.673979 -20.132737
2 1.823200 191.113688 25.207491
p-f 2 2.478200 -89.625848 -14.621821
1 3.498100 28.297565 1.192702
0 12.457300 5.313970 -0.121985
2 0.252000 -0.061951 -0.004921
2 0.690400 -1.105036 0.055432
d-f 2 1.756100 -16.169296 0.447272
2 2.830600 17.753338 0.422425
1 1.046000 6.824406 -0.333877
0 10.499600 7.955712 0.015067
2 0.988100 -1.461148 -0.012775
f 2 2.629400 -9.507231 0.015021
2 10.258200 -41.770365 -0.233567
1 29.559200 -21.681323 0.189625
Palladium Relativistic Effective Potential and Basis Set including
the 4s and 4p subshells (as well as the 5d and 4d subshells)
in the valence space.
Basis Set
Expn. C(n=4) C(n=5)
(-3.992) (-0.2362)
s 3.317 -0.740352 0.231761
1.433 1.202500 -0.457635
0.5058 0.375150 -0.218317
0.1186 -0.002014 0.502596
0.04140 0.001267 0.664771
(-2.542)
p 5.085 -0.135564
1.560 0.717916
0.5804 0.416136
0.0899 0.017995
0.02620 -0.004818
(-0.4627)
d 2.793 0.122500
1.553 0.359743
0.6220 0.476285
0.2038 0.263939
Potential
n Expn. C (AREP) C (SO)
2 2.481300 -27.054084
2 2.936200 88.655935
2 3.974200 -175.509402
s-f 2 6.023400 342.640711
2 9.197200 -222.098434
1 13.764400 51.816747
0 89.989000 2.823146
2 2.391500 -28.743251 0.076277
2 2.835900 94.628592 0.589428
2 3.849900 -189.179204 -4.297993
p-f 2 5.860500 380.367802 16.707622
2 9.151000 -312.481483 -22.027851
1 13.945600 56.351270 0.761899
0 101.214100 4.310763 -0.083578
2 2.882600 39.281277 0.769069
2 3.440200 -129.231515 -2.576827
2 4.775400 269.753534 5.523944
d-f 2 7.295900 -337.919089 -7.090298
2 11.606000 324.829609 3.717888
1 36.106900 13.184741 -0.267966
0 30.479700 7.198914 0.012076
2 5.793500 -3.679867 -0.021326
2 15.972600 -39.081153 0.064567
f 2 44.469400 -84.869286 0.835144
2 151.291600 -237.439934 2.049354
1 516.648200 -25.764206 3.029412