SILVER


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).

Silver 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      

               (-0.2361)  
s    0.4981     -0.323322  
     0.1586      0.425645  
     0.0471      0.792614  

               (-0.1210)  
p    0.7589     -0.028534  
     0.0908      0.390445  
     0.0283      0.700708  

               (-0.5097)  
d    2.4127      0.308853  
     1.0153      0.450434  
     0.4093      0.338310  
     0.1503      0.129440  

Potential

     n   Expn.      C (AREP)     C (SO)

     2    1.654000  171.232809
     2    1.991600 -307.324791
s-f  2    2.690400  280.427361
     2    3.732900 -153.773878
     1    4.361000   40.922113
     0   18.486500    3.483610
  
     2    1.219700  123.847408   10.704044
     2    1.488400 -238.366383  -23.716332
p-f  2    2.043300  222.445526   20.222251
     2    2.822800 -103.420565   -9.058139
     1    4.097900   30.840427    0.266614
     0   15.147400    5.187270   -0.053932
  
     2    0.293900   -0.094469   -0.005872
     2    0.925000   -3.486984    0.117388
d-f  2    2.097900  -38.787941   -0.082768
     2    2.529400   34.734715    0.752049
     1    1.063700    9.891554   -0.252208
     0   10.939400    7.726564    0.013106
  
     2    1.070800   -1.545709   -0.013342
f    2    2.852000   -9.913276    0.033328
     2   11.170800  -44.193671   -0.176811
     1   32.341800  -21.826279    0.212369

Silver 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)

                (-4.276)   (-0.2357) 
s    2.755     -3.199012   1.021876 
     2.283      3.442446  -1.150251 
     0.6654     0.587557  -0.275872 
     0.1015     0.006566   0.608271 
     0.03656   -0.000981   0.532979 

                (-2.749)            
p    5.594     -0.139059            
     1.683      0.722125            
     0.6177     0.415392            
     0.0833     0.014673            
     0.02520   -0.004374            
  
                (-0.5079)            
d    2.651      0.211233            
     1.457      0.319090            
     0.6517     0.439187            
     0.2210     0.249585            

Potential

     n    Expn.     C (AREP)      C (SO)

     2    2.663100  -27.865314
     2    3.130400   89.866401
     2    4.203600 -176.237830
s-f  2    6.233300  323.629535
     2    8.938600 -149.800874
     1   14.172400   18.868885
     0    9.847400    3.267561
 
     2    2.525500  -27.751392    0.071830
     2    3.002200   94.344560    0.605463
     2    4.046200 -187.945038   -4.237151
p-f  2    6.164900  377.220075   16.879817
     2    9.546400 -298.965025  -21.840486
     1   14.713400   56.066181    0.548936
     0   99.159800    4.337621   -0.075002
  
     2    3.039300   38.588593    0.836538
     2    3.620400 -126.887046   -2.772086
     2    5.005900  263.188524    5.791072
d-f  2    7.604500 -325.305981   -7.172794
     2   12.028900  319.688475    3.666091
     1   36.319500   12.954285   -0.243119
     0   30.562900    7.228974    0.010721
  
     2    6.264100   -3.583704   -0.044800
     2   17.344300  -41.529720    0.060959
f    2   49.052200  -90.437640    0.961698
     2  167.699300 -254.952445    2.676151
     1  583.984700  -26.654188    3.479130