BARIUM
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., 93, 6654 (1990).
Barium Relativistic Effective Potential and Basis set including
the 5s, 6s, and 5p subshells in the valence space.
Basis Set
Expn. C(n=5) C(n=6)
(-1.5978) (-0.1627)
0.8292 -3.3346 1.3192
0.6845 3.6265 -1.4911
s 0.1949 0.5585 -0.4568
0.0681 0.0327 0.4138
0.0258 -0.0107 0.8565
(-0.8976)
1.4480 -0.1931
0.5036 0.6872
p 0.1981 0.4715
0.0476 0.0284
0.0193 -0.0048
(-0.1367)
1.7660 -0.0181
d 0.5269 0.1681
0.2000 0.4888
0.0527 0.5740
Potential
n Expn. C (AREP) C (SO)
2 1.515500 52.185502
2 1.800800 -166.646332
2 2.462100 336.989092
s-f 2 3.649100 -346.605093
2 5.348600 229.664296
1 17.157900 20.494175
0 16.023900 6.649500
2 1.351200 61.513474 2.692341
2 1.551500 -171.174027 -8.646248
2 2.068700 303.616356 19.763815
p-f 2 3.007400 -324.126746 -26.197705
2 4.230500 210.713431 9.832057
1 14.218500 19.118764 -1.219336
0 13.104400 5.845022 0.042432
2 0.897400 34.926595 0.011100
2 1.020900 -109.231785 -0.762879
2 1.288600 196.232547 3.253135
d-f 2 1.738500 -224.637664 -5.062750
2 2.285100 146.971438 2.652873
1 7.337700 37.017480 -0.130708
0 20.394100 7.097449 0.012587
2 0.976100 -0.880137 -0.022505
2 2.669100 -10.018618 0.055156
f 2 7.105500 -35.703464 0.008583
2 24.849900 -114.577153 0.006626
1 75.098500 -30.995006 0.537452