COPPER

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).

Copper Relativistic Effective Potential and Basis set including only the 4s and 3d subshells in the valence space. Note, the larger valence space potential will give more accurate results.

Basis Set


     Expn.       C

     2.449       0.010280  
s    0.8596     -0.200289  
     0.1192      0.512944  
     0.04177     0.602319  
  
    31.84        0.062762  
     8.498       0.273012  
d    2.684       0.443200  
     0.9108      0.371371  
     0.2890      0.231526

Potential


     n    Expn.     C (AREP)      C (SO)   

     2    0.811500    6.229032 
     2    1.107400  -48.317299
s-d  2    1.380300  113.068708
     2    1.653800  -65.061849
     1    2.909400   19.981919
     0   10.474800    3.217010

     2    0.734700   35.695530    0.542054
     2    0.835900 -103.460066   -1.910771
p-d  2    1.032300  151.972303    3.657981
     2    1.253000  -87.702876   -2.591184
     1    2.321800   20.809243    0.018191
     0    9.204200    4.792951   -0.021531

     2    0.475100   -0.172871   -0.002171
     2    1.423700   -1.670338    0.003162
d    2    4.039600   -8.224877    0.009606
     2   12.443900  -23.395144   -0.004260
     1   38.740400  -11.426145    0.090928

Copper Relativistic Effective Potential and Basis set including the 3s and 3p subshells (as well as the 4s and 3d subshells) in the valence space.

Basis Set


     Expn.     C (n=3)    C (n=4)

              (-5.4122)  (-0.2899)
s    64.63    -0.010798   0.002237
     22.14     0.054887  -0.009846
      9.347   -0.432320   0.102198
      2.609    0.699674  -0.205952
      0.9972   0.561074  -0.270595
      0.1401   0.005981   0.614643
      0.04936 -0.000816   0.519954

              (-3.5999)           
p    60.48    -0.012897           
     25.36     0.000683           
     11.17    -0.071092           
      4.564    0.356761           
      1.884    0.563904           
      0.7347   0.227141           

              (-0.7245)           
d    53.65     0.027281           
     15.07     0.147035           
      5.104    0.362571           
      1.727    0.467552           
      0.5283   0.310915           
      0.1491   0.054021

Potential


     n    Expn.     C (AREP)      C (SO)   

     2    3.708700  -87.139577 
     2    4.512800  209.051201
s-d  2    5.533800 -202.305237
     2   10.200600  154.841898
     1    2.660600    9.217435
     0   32.179300    3.188381
 
     2    3.695000  -19.075190   -0.302301
     2    4.453800   63.056955    1.122694
p-d  2    6.176300 -127.180700   -2.727179
     2    8.839300  158.412136    4.087453
     1   14.670300   -5.661282   -0.741858
     0   30.433500    5.398826    0.036957
 
     2   16.301600   -4.732275    0.063509
d    2   49.987600  -34.063556    0.272004
     2  173.029700  -90.692245    1.908336
     1  651.105600  -10.264608    1.591675