RHODIUM


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).

Rhodium Relativistic Effective Potential and Basis set including only the 5s and 4d subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set

     Expn.       C      

               (-0.2460)  
s    0.4291     -0.402565  
     0.1571      0.537793  
     0.04589     0.752157  

               (-0.1924)  
p    0.6595     -0.043290  
     0.08690     0.821774  
     0.02570     0.263053  

               (-0.4170)  
d    2.900       0.089594  
     1.435       0.393999  
     0.5340      0.498095  
     0.1638      0.252739  

Potential

     n   Expn.       C (AREP)    C (SO)
  
     2    1.065800  -77.586917
     2    1.216700  240.803178
     2    1.535300 -278.741068
s-f  2    2.083600  215.335731
     2    2.962300 -114.765075
     1    3.096600   36.795774
     0   15.238500    3.335530
  
     2    0.896300  -59.615091   -3.169421
     2    1.036500  208.176072   12.822866
     2    1.345900 -285.843081  -20.761585
p-f  2    1.865300  259.176672   17.121728
     2    2.500200 -118.676046   -7.216700
     1    3.805500   28.717847    0.078326
     0   13.410600    5.178185   -0.035749
  
     2    0.486300   -0.354538    0.007201
     2    0.264600   -0.038878   -0.005337
     2    2.986500  -83.945212   -0.840669
d-f  2    3.982500  205.585428    3.508756
     2    5.475500 -192.868875   -3.544587
     1    8.452300   18.639743    0.190770
     0    1.476500    6.652494   -0.012447
  
     2    0.845800   -0.924496   -0.009670
     2    2.083900   -7.141871    0.038715
f    2    6.527300  -21.235776    0.020034
     2   20.226700  -85.087994    0.190435
     1   64.990400  -24.243014    0.351080

Rhodium Relativistic Effective Potential and Basis Set including the 4s and 4p subshells (as well as the 5d and 4d subshells) in the valence shell.


Basis Set

     Expn.      C(n=4)     C(n=5)

               (-3.709)   (-0.2362) 
s    3.050     -0.761175   0.249246 
     1.368      1.196453  -0.476105 
     0.4875     0.403630  -0.225794 
     0.1025    -0.000270   0.605460 
     0.0371     0.000284   0.561146 

               (-2.341)            
p    5.235     -0.138041            
     1.488      0.675604            
     0.5655     0.451405            
     0.08690    0.022904            
     0.02570   -0.006393            

               (-0.4238)            
d    2.916      0.077719            
     1.548      0.359198            
     0.6070     0.491619            
     0.1955     0.295530            

Potential

     n   Expn.       C (AREP)    C (SO)

     2    2.339600  -26.990487
     2    2.771900   88.469702
     2    3.759100 -175.115915
s-f  2    5.706200  340.603644
     2    8.720900 -223.211641
     1   13.098300   47.580803
     0   91.695500    2.796382
  
     2    2.277500  -22.929081    0.701335
     2    2.708000   84.586088   -1.494096
     2    3.564200 -171.197433   -0.557255
p-f  2    5.251000  316.751902    9.742564
     2    7.788300 -225.042054  -12.555350
     1   11.984200   49.744820    0.022477
     0   70.470000    4.396945   -0.048907
  
     2    2.720100   40.014871    0.726007
     2    3.254900 -131.796392   -2.458423
     2    4.541100  277.170291    5.385383
d-f  2    6.990000 -353.216335   -7.166747
     2   11.212800  332.408397    3.864758
     1   36.285600   13.580905   -0.304764
     0   30.696700    7.159873    0.014076
  
     2    5.268500   -3.346507   -0.066017
     2   14.527100  -36.279906    0.015805
f    2   39.891000  -79.278254    0.728555
     2  135.150800 -219.387464    1.387841
     1  451.730200  -24.894643    2.612157