Subject: A question about basis set including spin-orbit correction

From: "Huan Zhan" <hzhan () mail.ustc.edu.cn>
Date: Tue, 15 Mar 2005 21:57:42 +0800

Hi, everyone:
   I am trying to do some calculation on transition metal clusters with
Gaussian98. The basis set I have chosen include spin-orbit correction
which is described as below:

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         Exp.          Coef.
      f        
  5
    2       6.264100       -3.583704
    2      17.344300      -41.529720
    2      49.052200      -90.437640
    2     167.699300     -254.952445
    1     583.984700      -26.654188
     
         s-f         
  7
    2       2.663100      -27.865314
    2       3.130400       89.866401
    2       4.203600     -176.237830
    2       6.233300      323.629535
    2       8.938600     -149.800874
    1      14.172400       18.868885
    0       9.847400        3.267561
     
         p-f         
  7
    2       2.525500      -27.751392
    2       3.002200       94.344560
    2       4.046200     -187.945038
    2       6.164900      377.220075
    2       9.546400     -298.965025
    1      14.713400       56.066181
    0      99.159800        4.337621
     
         d-f         
  7
    2       3.039300       38.588593
    2       3.620400     -126.887046
    2       5.005900      263.188524
    2       7.604500     -325.305981
    2      12.028900      319.688475
    1      36.319500       12.954285
    0      30.562900        7.228974
     
spin-orbit operator
     
         p-f         
  7
    2       2.525500         .143660
    2       3.002200        1.210926
    2       4.046200       -8.474302
    2       6.164900       33.759634
    2       9.546400      -43.680972
    1      14.713400        1.097872
    0      99.159800        -.150004
     
         d-f         
  7
    2       3.039300         .836538
    2       3.620400       -2.772086
    2       5.005900        5.791072
    2       7.604500       -7.172794
    2      12.028900        3.666091
    1      36.319500        -.243119
    0      30.562900         .010721
     
      f        
  5
    2       6.264100        -.029867
    2      17.344300         .040639
    2      49.052200         .641132
    2     167.699300        1.784101
    1     583.9

However, I have heard that Gaussian can't calculate the basis set that includes
spin-orbit correction. I wonder is that true. If the program can do the
calculation, could anyone give an example of input format. Thank you!