CESIUM
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).
Cesium 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)
(-1.30343) (-0.1279)
0.8433 -1.4842 0.4424
0.5655 1.7399 -0.5453
s 0.1766 0.5763 -0.3614
0.0327 -0.0012 0.4468
0.0167 0.0032 0.7046
(-0.6810)
1.4640 -0.1569
0.4231 0.6738
p 0.1560 0.4661
0.0279 0.0212
0.0113 -0.0060
(-0.0609)
1.6150 -0.0066
d 0.4547 0.0695
0.1690 0.2755
0.0307 0.8572
Potential
n Expn. C (AREP) C (SO)
2 1.385300 42.854669
2 1.632400 -138.009021
2 2.205800 275.999609
s-f 2 3.221500 -280.456647
2 4.649600 199.820395
1 15.152500 27.730966
0 19.000500 3.768706
2 1.259500 48.662510 0.865372
2 1.441700 -145.705262 -3.982190
2 1.876400 264.463683 12.426114
p-f 2 2.657500 -279.851596 -17.331153
2 3.638700 184.355848 6.229657
1 10.653200 23.300019 -1.394217
0 14.680600 5.767929 0.034679
2 0.768100 34.860726 0.137975
2 0.874600 -106.793031 -1.014165
2 1.107700 188.235327 3.320378
d-f 2 1.482300 -217.639923 -4.864739
2 1.920200 137.745596 2.482665
1 6.218300 34.424188 -0.109140
0 17.388100 7.198752 0.010959
2 0.938500 -0.789167 -0.018847
2 2.316300 -8.421158 0.026378
f 2 6.007300 -30.985443 0.061300
2 20.379700 -95.034777 -0.141478
1 59.328900 -30.079603 0.436695