RUBIDIUM
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).
Rubidium Relativistic Effective Potential and Basis set including
the 4s and 4p subshells (as well as the 5s and 4d subshells)
in the valence space.
Basis Set
Expn. C(n=4) C(n=5)
(-1.565) (-0.1397)
s 1.385 -1.369202 0.352505
0.9859 1.459953 -0.381776
0.2822 0.749938 -0.365644
0.03220 0.026659 0.663859
0.01625 -0.012530 0.447166
(-0.8075)
p 3.070 -0.082929
0.6119 0.629902
0.2125 0.471929
0.03190 0.024782
0.01240 -0.008409
Potential
n Expn. C (AREP) C (SO)
2 2.298100 50.813943
2 2.662700 -162.047325
2 3.509300 313.810810
s-f 2 4.969800 -309.754504
2 6.948400 216.076070
1 17.703900 20.860631
0 25.660300 3.361201
2 2.021600 45.412322 0.730127
2 2.339800 -145.472374 -3.004398
2 3.078400 283.184195 8.397262
p-f 2 4.375700 -305.102138 -11.567826
2 6.158600 207.653963 5.056997
1 16.778900 12.159850 -0.463170
0 16.616800 5.399894 0.015580
2 1.233800 31.682751 0.533880
2 1.419400 -100.625294 -1.670554
2 1.833900 186.521603 2.882851
d-f 2 2.545500 -239.760732 -3.160725
2 3.470100 170.190514 1.464950
1 10.620700 9.917438 -0.067396
0 9.286100 7.410629 0.004980
2 1.964600 -1.044000 -0.007782
2 5.023500 -12.268547 -0.053373
f 2 12.311900 -40.493605 0.211605
2 39.439200 -92.107945 -0.057600
1 116.430700 -20.250831 0.573255