RUBIDIUM


Download for use in GAUSSIAN and COLUMBUS packages.

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