<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=utf-8" http-equiv=Content-Type>
<META name=GENERATOR content="MSHTML 9.00.8112.16437"></HEAD>
<BODY
style="BORDER-RIGHT-WIDTH: 0px; MARGIN: 12px; BORDER-TOP-WIDTH: 0px; BORDER-BOTTOM-WIDTH: 0px; BORDER-LEFT-WIDTH: 0px">
<DIV> </DIV>
<DIV
style="BACKGROUND-COLOR: #fff; FONT-FAMILY: times new roman, new york, times, serif; COLOR: #000; FONT-SIZE: 14pt">
<DIV>Dear all,<BR></DIV>
<DIV
style="FONT-FAMILY: 'times new roman', 'new york', times, serif; FONT-SIZE: 14pt">
<DIV
style="FONT-FAMILY: 'times new roman', 'new york', times, serif; FONT-SIZE: 12pt">
<DIV id=yiv871915983>
<DIV>
<DIV
style="BACKGROUND-COLOR: rgb(255,255,255); FONT-FAMILY: 'times new roman', 'new york', times, serif; COLOR: rgb(0,0,0); FONT-SIZE: 14pt">
<DIV> 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. </DIV>
<DIV><BR></DIV>
<DIV><SPAN style="FONT-SIZE: 18px" class=Apple-style-span>the input
file:</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 18px"
class=Apple-style-span>--------------------------------------------------------------------------</SPAN></DIV>
<DIV>
<DIV><SPAN style="FONT-SIZE: 13px"
class=Apple-style-span> ***,HBr-SO</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: small" class=Apple-style-span></SPAN></DIV>
<DIV> memory,80,m;<BR></DIV>
<DIV> </DIV>
<DIV> r1=
15.0<BR>orient,noorient<BR> geometry={<BR>
H;<BR>
Br,H,r1}<BR>!basis=avqz;</DIV>
<DIV> </DIV>
<DIV>basis={default=av5z,Br=av5z-pp}</DIV>
<DIV> </DIV>
<DIV>{hf;<BR>orbital,2100.2}</DIV>
<DIV> </DIV>
<DIV><BR>multi;occ,7,3,3,1;closed,5,2,2,1;wf,26,1,0;state,1;weight,0.25;<BR>
wf,26,2,2;state,1;weight,0.125;<BR>
wf,26,3,2;state,1;weight,0.125;<BR>
wf,26,2,0;state,1;weight,0.125;<BR>
wf,26,3,0;state,1;weight,0.125;<BR>
wf,26,1,2;state,1;weight,0.25;<BR>natorb,2140.2;<BR>save,2101.2;</DIV>
<DIV> </DIV>
<DIV>table,energy
<BR>save,1.tab
<BR>
<BR>en1=energy(1)
<BR>en2=energy(2)
<BR>en3=energy(3)
<BR>en4=energy(4)
<BR>en5=energy(5)
<BR>en6=energy(6)
<BR>
<BR>table,r1,en1,en2,en3,en4,en5,en6
<BR>save,2.tab
<BR>
<BR>
<BR>
<BR>{ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,1,0;save,4011.1;state,1;}
<BR>{ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,2,0;save,4021.1;state,1;}
<BR>{ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,3,0;save,4031.1;state,1;}
<BR>{ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,2,2;save,4041.1;state,1;}
<BR>{ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,3,2;save,4051.1;state,1;}
<BR>{ci;occ,7,3,3,1;closed,5,2,2,1;wf,26,1,2;save,4061.1;state,1;}
<BR>
<BR>lsint
<BR>
<BR>{ci;hlsmat,ecpls,4011.1,4021.1,4031.1,4041.1,4051.1,4061.1;option,hlstrans=2,matel=1;print,HLS=0}
<BR></DIV></DIV>
<DIV>---------------------------------------------------------------------------------------------------------------------------------<BR></DIV>
<DIV>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)</DIV>
<DIV> </DIV>
<DIV>
<DIV> <SPAN style="FONT-SIZE: 10px" class=Apple-style-span>Spin-Orbit
Matrix (CM-1)</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small"
class=Apple-style-span> ========================</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span><BR></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span> Nr
State S SZ 1
2 3 4
5 6
7 8
9 10</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span><BR></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span> 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</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span>
0.00 0.00 0.00 0.00
0.00 0.00 801.52
0.00 -801.52 0.00</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span><BR></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span> 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</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span>
0.00 0.00 0.00 0.00
0.00 0.00 0.00
-1132.80 0.00 0.00</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span><BR></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span> 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</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span>
0.00 0.00 0.00 0.00
1132.80 0.00 0.00 0.00
0.00 801.52</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span><BR></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span> 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</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: x-small" class=Apple-style-span>
0.00 0.00 0.00 0.00
0.00 0.00 1132.80 0.00
0.00 0.00</SPAN></DIV>
<DIV><BR></DIV>
<DIV>Your reply will be greatly appreciated.<BR></DIV>
<DIV>
<DIV><BR></DIV>
<DIV>Sincerely yours,</DIV>
<DIV>Linsen Zhou</DIV></DIV>
<DIV><BR></DIV>
<DIV> </DIV>
<DIV><BR></DIV>
<DIV><BR></DIV>
<DIV><BR></DIV></DIV></DIV></DIV></DIV><BR><BR></DIV></DIV></DIV></BODY></HTML>