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<DIV>Dear molpro-user,</DIV>
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<DIV>I want to do a spin-orbital coupling calculation. First
I used the example from molpro 2006 manual (SO calculation
for the S-atom using the BP operator}, however, there is a error
information when I carried on. The following is the input and output
error information. </DIV>
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<DIV>input:</DIV>
<DIV>***,so calculation for the S-atom<BR>geometry={s}<BR>
basis={spd,s,vtz}</DIV>
<DIV>{rhf;occ,3,2,2,,2; wf,16,4,2}</DIV>
<DIV>{multi<BR>wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3;<BR>
wf,16,4,0;wf,16,6,0;wf,16,7,0}</DIV>
<DIV>{ci;wf,16,1,0;save,3010.1;state,3;noexc}<BR>
{ci;wf,16,4,0;save,3040.1;noexc}<BR>{ci;wf,16,6,0;save,3060.1;noexc}<BR>
{ci;wf,16,7,0;save,3070.1;noexc}<BR>{ci;wf,16,4,2;save,3042.1;noexc}<BR>
{ci;wf,16,6,2;save,3062.1;noexc}<BR>{ci;wf,16,7,2;save,3070.1;noexc}</DIV>
<DIV>lsint</DIV>
<DIV>{ci;hlsmat,ls,3042.1,3062.1,3072.1}</DIV>
<DIV>{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}<BR>
</DIV>
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<DIV>output error information:</DIV>
<DIV>1PROGRAM * SEWLS (Spin-orbit integral evaluation)</DIV>
<DIV> Modified from original SEWARD code by Alexander Mitrushenkov</DIV>
<DIV> Original version: December 2001, 2D-derivatives modifications:
Stuttgart 2004</DIV>
<DIV><BR> The following spin-orbit components are calculated:</DIV>
<DIV> Operator Symmetry</DIV>
<DIV>
LSX 7<BR>
LSY 6<BR>
LSZ 4<BR>
Integral cutoff: 0.10E-06</DIV>
<DIV> Time for Seward_LS: 2.33
sec</DIV>
<DIV> 490724. SPIN-ORBIT
INTEGRALS WRITTEN OUT IN 122 RECORDS ON
RECORD 11290 OF FILE 1</DIV>
<DIV><BR> CPU time: 2.33 sec, REAL
time: 2.43 sec</DIV>
<DIV> Iseg
=
5 Nseg
=
3<BR> ? Error<BR> ? Address error: illegal segment number<BR>
? The problem occurs in LSSORT</DIV>
<DIV> ERROR EXIT<BR> CURRENT STACK:
MAIN<BR></DIV>
<DIV>How to solve the problem? I hope for your help. Thank you very
much.</DIV>
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<DIV>Best wishes,</DIV>
<DIV>Hongyan<BR><BR> </DIV></FONT>
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