[molpro-user] spin-orbit matrix

[Peter Knowles]

The two values are the real and imaginary parts of the matrix element.
Peter

On 24 Oct 2011, at 06:49, binjiang.nju wrote:

>  
> Dear all,
>         I have used MOLPRO 2010 to calculate  the spin-orbit-coupling of HBr , but I do not understand why each element of the spin-orbit matix has two values, below is the input and output files of  my calcultion. 
> 
> the input file:
> --------------------------------------------------------------------------
>  ***,HBr-SO
> memory,80,m;
>  
>  r1=      15.0
> orient,noorient
>  geometry={
>           H;
>           Br,H,r1}
> !basis=avqz;
>  
> basis={default=av5z,Br=av5z-pp}
>  
> {hf;
> orbital,2100.2}
>  
> 
> multi;occ,7,3,3,1;closed,5,2,2,1;wf,26,1,0;state,1;weight,0.25;
>                                  wf,26,2,2;state,1;weight,0.125;
>                                  wf,26,3,2;state,1;weight,0.125;
>                                  wf,26,2,0;state,1;weight,0.125;
>                                  wf,26,3,0;state,1;weight,0.125;
>                                  wf,26,1,2;state,1;weight,0.25;
> natorb,2140.2;
> save,2101.2;
>  
> table,energy                                                                                           
> save,1.tab                                                                                             
>                                                                                                        
> en1=energy(1)                                                                                          
> en2=energy(2)                                                                                          
> en3=energy(3)                                                                                          
> en4=energy(4)                                                                                          
> en5=energy(5)                                                                                          
> en6=energy(6)                                                                                          
>                                                                                                        
> table,r1,en1,en2,en3,en4,en5,en6                                                                       
> save,2.tab                                                                                             
>                                                                                                        
>                                                                                                        
>                                                                                                        
> {ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,1,0;save,4011.1;state,1;}                                         
> {ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,2,0;save,4021.1;state,1;}                                         
> {ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,3,0;save,4031.1;state,1;}                                         
> {ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,2,2;save,4041.1;state,1;}                                         
> {ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,3,2;save,4051.1;state,1;}                                         
> {ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,1,2;save,4061.1;state,1;}                                         
>                                                                                                        
> lsint                                                                                                  
>                                                                                                        
> {ci;hlsmat,ecpls,4011.1,4021.1,4031.1,4041.1,4051.1,4061.1;option,hlstrans=2,matel=1;print,HLS=0}  
> ---------------------------------------------------------------------------------------------------------------------------------
> A fraction of the output file (the full spin-orbit matrix is a 12 by 12 matrix, only a corner of it is shown below for simpleness)
>  
>  Spin-Orbit Matrix (CM-1)
>  ========================
> 
>   Nr  State  S   SZ       1          2          3          4          5          6          7          8          9         10
> 
>   1   1.1  0.0  0.0       0.00    0.00    0.00     801.52    0.00     801.52    0.00     0.00       0.00     0.00
>                                 0.00   0.00     0.00      0.00      0.00     0.00     801.52    0.00    -801.52   0.00
> 
>   2   1.2  0.0  0.0      0.00    49.98   0.00      0.00      0.00      0.00     0.00     0.00       0.00     801.52
>                                0.00     0.00    0.00      0.00      0.00      0.00     0.00   -1132.80   0.00       0.00
> 
>   3   1.3  0.0  0.0      0.00   0.00    49.98     0.00      0.00       0.00     0.00     0.00       0.00       0.00
>                                0.00   0.00     0.00      0.00    1132.80   0.00     0.00     0.00       0.00     801.52
> 
>   4   1.2  1.0  1.0    801.52  0.00   0.00       49.98    0.00       0.00      0.00     0.00       0.00       0.00
>                               0.00    0.00   0.00       0.00      0.00       0.00    1132.80  0.00       0.00       0.00
> 
> Your reply will be greatly appreciated.
> 
> Sincerely yours,
> Linsen Zhou
> 
>  
> 
> 
> 
> 
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29 208 74805