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}
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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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