GERMANIUM

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).

Germanium 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  

              (-0.5643) 
s    1.018   -0.381386 
     0.3188   0.634809 
     0.1030   0.634968 

              (-0.2849) 
p    1.836   -0.046097 
     0.2622   0.536154 
     0.07976  0.573414

Potential


     n   Expn.      C (AREP)     C (SO)

     2    1.883600  -37.252099
     2    2.335100  118.111483
s-f  2    3.186400 -155.077091
     2    4.271900   84.980302
     1    2.035900   19.088362
     0   12.929200    3.267818
  
     2    1.645000  -53.611416   -1.322626
     2    1.941900  175.172210    5.108507
p-f  2    2.560000 -215.375755   -7.282195
     2    3.387200  139.209299    3.449724
     1    8.416800   10.595574   -0.248105
     0    9.807100    5.457020    0.012796
  
     2    0.899800   64.171476   -1.155727
     2    1.034500 -161.126524    3.207308
d-f  2    1.299500  186.054430   -4.009919
     2    1.609600  -92.987980    2.140861
     1    2.245800   10.200619   -0.122642
     0    1.722600    7.640654    0.016388
  
     2    0.767700   -0.394331   -0.001193
     2    2.084000   -5.838442   -0.073989
f    2    5.430100  -25.135115    0.064705
     2   16.532900  -54.325540    0.100360
     1   50.329000  -19.005036    0.199126

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

Basis Set


     Expn.    C

             (-0.5592)  
s    1.018   -0.376570
     0.3188   0.616652
     0.1030   0.648652

              (-0.2821)
p    1.836   -0.045659
     0.2622   0.523098
     0.07976  0.585967

               (-1.5475)
d   44.88     0.062545
    12.25     0.285448
     3.832    0.523108
     1.106    0.423674

Potential


      n   Expn.      C (AREP)     C (SO)

      2    2.305100  -27.651406
      2    2.671000  157.555352
s-d   2    3.494400 -208.908895
      2    4.665400  146.752999
      1   14.925400   26.790658
      0   44.045300    2.946861
  
      2    1.721400  -55.524955   -2.085862
      2    1.989300  194.353084    7.286614
p-d   2    2.556300 -249.205886   -9.799538
      2    3.292600  154.476650    4.558531
      1    8.269300   13.029046   -0.300639
      0   10.149900    5.374356    0.013868
  
      2    1.354600   -1.401967   -0.026718
      2    5.022300   -9.454036    0.150711
d     2   15.328300  -23.624096   -0.344443
      2   47.473100  -62.446718    0.892186
      1  136.242100  -12.963660    0.291613