[molpro-user] spin-orbit matrix

binjiang.nju binjiang.nju at gmail.com
Mon Oct 24 06:49:19 BST 2011


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
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