ASTATINE
The following basis sets and potentials were taken from:
S.A. Wildman, G.A. Dilabio, P.A. Christiansen
J. Chem. Phys., 107, 9975 (1997).
Astatine Relativistic Effective Potential and Basis set including
the 5d, 6s, and 6p subshells in the valence space.
Basis Set
Expn. C
1.5174 1.038345
1.1885 -2.140831
s 0.7825 0.804315
0.2431 0.866446
0.0990 0.263812
0.7923 -0.344044
0.7497 -0.378947
p 0.4811 0.537372
0.1740 0.596442
0.0677 0.267034
10.6892 -0.026080
2.1042 0.508797
d 1.0604 0.301391
0.7040 0.225781
0.3174 0.092400
Potential
n Expn. C (AREP) C (SO)
2 0.863200 -28.784761
2 0.986000 91.869817
2 1.254500 -171.767891
s-g 2 1.738500 288.581302
2 2.511600 -282.741759
2 3.509900 193.831532
1 11.905600 60.533047
0 36.683500 6.454091
2 0.815800 19.098213 2.267163
2 1.008300 -78.975162 -11.147359
2 1.365300 189.909183 34.242388
p-g 2 1.975500 -219.775916 -51.648025
2 2.977200 209.752267 35.113618
2 4.518300 -106.634672 -17.238380
1 6.326200 50.821807 -1.874728
0 19.149600 5.912698 -0.266804
2 1.428500 19.158437 -5.985128
2 1.656800 -66.413133 12.594421
2 2.176300 123.574461 -10.432244
d-g 2 3.091600 -194.423255 3.014091
2 4.704500 315.387202 10.373985
2 7.036200 -219.054133 -14.705280
1 11.048600 72.728372 0.750771
0 56.832000 6.666294 -0.085221
2 0.908900 11.030879 -0.456554
2 0.986900 -21.478944 0.645426
2 2.078200 -120.173773 -1.942289
f-g 2 2.868500 193.261399 6.550448
2 4.240100 -275.963742 -8.841885
2 5.989100 151.883497 4.719321
1 1.227700 40.771785 -0.171394
0 19.356000 4.814267 0.003621
2 1.608900 -1.426751 -0.089985
2 3.948300 -15.617010 0.164544
g 2 11.940700 -67.952366 -0.101286
2 30.225900 -154.699368 1.240370
2 102.265400 -440.223899 2.053376
1 339.275100 -57.924831 4.729155