POLONIUM
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., 101, 1098 (1994).
Polonium Relativistic Effective Potential and Basis set including
the 5d, 6s, and 6p subshells in the valence space.
Basis Set
Expn. C
1.817818 0.1549067
0.963673 -0.7956205
s 0.379815 0.7456824
0.166737 0.5505959
0.079820 0.1855269
9.440880 -0.0015831
0.700806 -0.3551967
p 0.445134 0.5103008
0.157003 0.6032041
0.061235 0.2671568
11.9366 -0.01631628
1.9518 0.50997467
d 0.9714 0.28709528
0.6484 0.23581397
0.2876 0.09761215
Potential
n Expn. C (AREP) C (SO)
2 0.832300 -30.030388
2 0.947600 96.168549
2 1.202800 -181.030523
s-g 2 1.667200 305.079290
2 2.418500 -303.261549
2 3.385200 193.489068
1 11.986900 59.070728
0 38.505600 6.377507
2 0.655000 -22.485818 9.699632
2 0.734600 71.352982 -26.102454
2 0.906900 -130.564653 31.928936
p-g 2 1.211900 214.889870 -18.441550
2 1.685000 -221.690785 3.108271
2 2.274800 143.386718 -3.938845
1 8.023300 45.491122 -3.311862
0 19.252400 6.194662 -0.053408
2 0.763000 -7.337836 2.403977
2 0.885600 25.268492 -7.058858
2 1.147900 -52.303458 9.215832
d-g 2 1.613600 87.858867 -7.763555
2 2.384300 -140.938326 5.427679
2 3.385600 145.238797 -1.861839
1 15.323000 28.623874 3.514193
0 13.386800 7.734793 -0.250958
2 0.694400 9.205861 0.708914
2 0.780900 -28.852999 -2.093899
2 0.968700 52.883068 3.311083
f-g 2 1.286800 -85.146308 -4.215339
2 1.777100 124.289395 4.248335
2 2.384400 -116.739091 -2.093740
1 2.826300 38.185481 0.036702
0 14.087300 5.008998 -0.002419
2 1.513400 -1.457873 -0.055236
2 3.672200 -14.713606 0.131682
g 2 11.044300 -62.380540 -0.272720
2 27.633100 -147.987027 1.481738
2 94.039300 -416.049633 0.970523
1 308.292100 -56.736041 4.315087