GALLIUM


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


M.M. Hurley, L.F. Pacios, P.A. Christiansen,
R.B. Ross and W.C. Ermler, J. Chem. Phys., 84,
6840 (1986).

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


Basis Set

     Expn.    C    

              (-0.4326)   
s    0.9738  -0.294946   
     0.2215   0.622622   
     0.07653  0.569165   

              (-0.2060)   
p    1.708   -0.034695   
     0.2018   0.495020   
     0.05750  0.618130   

Potential

     n    Expn.     C (AREP)     C (SO)

     2    0.320800   -0.042524
     2    2.620200  127.490679
s-f  2    3.141300 -239.205661
     2    3.900500  113.471856
     1    2.488500   25.328977
     0   13.403400    3.349783
 
     2    1.336600  -33.185229   -1.055604
     2    1.597800  112.459403    4.069051
p-f  2    2.098700 -136.701481   -5.946895
     2    2.699400   82.935359    3.021091
     1    4.328200   11.972970   -0.174668
     0    8.211800    5.430342    0.007396
  
     2    0.759200   52.299481    0.663090
     2    0.856200 -124.251961   -1.430938
d-f  2    1.031500  130.492963    1.212184 
     2    1.231900  -60.306935   -0.455995
     1    1.922300   14.735067    0.007970
     0    5.157600    3.488669   -0.001172
  
     2    0.588100   -0.319977    0.000539
     2    1.640700   -4.770944   -0.008480
f    2    4.355000  -21.727410    0.041166
     2   13.116600  -48.097948    0.008135
     1   40.744000  -18.713619    0.155726

Gallium Relativistic Effective Potential and Basis set including the 3d, 4s, and 4p subshells in the valence space.


Basis Set

     Expn.    C

             (-0.4247) 
s    0.9738  -0.290252 
     0.2215   0.597936 
     0.07653  0.590020 

             (-0.2025) 
p    1.708   -0.034363 
     0.2018   0.474638 
     0.05750  0.637128 

             (-1.1097) 
d   39.56     0.064707 
    10.68     0.290611 
     3.280    0.520701 
     0.9131   0.430744 

Potential

     n   Expn.     C (AREP)      C (SO)

     2    1.297900   47.459923
     2    1.465600 -133.318512
s-d  2    1.808100  198.618181
     2    2.209800 -111.652731
     1    3.410700   26.529903
     0   13.758000    3.208416
  
     2    1.608100  -22.179537   -1.015863
     2    1.830800  116.834628    4.595739
p-d  2    2.314500 -173.272676   -7.005394
     2    2.964100  116.797787    3.473356
     1    6.947400   13.537562   -0.249163
     0    9.345400    5.370638    0.012874
  
     2    0.973600   -0.774710   -0.036522
     2    3.253000   -5.183851    0.181918
d    2    9.120300  -16.362835   -0.412378
     2   30.203600  -46.293059    0.944826
     1   87.785400  -12.367616    0.104359