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<DIV><FONT face=Verdana size=2>dear molpro-user</FONT></DIV>
<DIV> </DIV>
<DIV>
<DIV><FONT size=2>I met some trouble when I carried
out spin-orbital coupling calculations. below is my input and
output massages. what's the problem?</FONT></DIV>
<DIV> </DIV>
<DIV>---------------------------------------------</DIV></DIV>
<DIV>
<DIV>input</DIV>
<DIV> </DIV>
<DIV>geomtyp=xyz</DIV>
<DIV>geometry={nosym;</DIV>
<DIV>4</DIV>
<DIV></DIV>
<DIV> F -4.553784 0.511840 0.000000</DIV>
<DIV> N -3.802238 -0.583221 0.000000</DIV>
<DIV> N -2.189448 0.143447 0.000000</DIV>
<DIV> N -1.152787 0.475522 0.000000</DIV>
<DIV>}</DIV>
<DIV>basis=sto-3g</DIV>
<DIV></DIV>
<DIV>{hf;wf,30,1,0} !rhf for 3P state</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>{multi;occ,17;closed,12;wf,30,1,0;wf,30,1,2}</DIV>
<DIV></DIV>
<DIV>{ci;wf,30,1,0;save,5010.1;noexc}</DIV>
<DIV>{ci;wf,30,1,2;save,5040.1;noexc}</DIV>
<DIV>{ci;wf,30,1,0;save,6010.1}</DIV>
<DIV>{ci;wf,30,1,2;save,6040.1}</DIV>
<DIV></DIV>
<DIV>lsint !compute so integrals</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>text,casscf, occ,17;closed,12</DIV>
<DIV>{ci;hlsmat,ls,5010.1,5040.1} !Only triplet states, mrci</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>text,mrci,occ,17;closed,12</DIV>
<DIV>{ci;hlsmat,ls,6010.1,6040.1}</DIV></DIV>
<DIV>==========================================</DIV>
<DIV>output</DIV>
<DIV> </DIV>
<DIV>
<DIV> *** mrci,occ,17;closed,12</DIV>
<DIV></DIV>
<DIV>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV> ******************************</DIV>
<DIV> *** Spin-orbit calculation ***</DIV>
<DIV> ******************************</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV> Spin-orbit matrix elements</DIV>
<DIV> ==========================</DIV>
<DIV></DIV>
<DIV> Preparing effective Fock matrices</DIV>
<DIV> Total X Y Z Fock matrices evaluated: 3 3 3</DIV>
<DIV></DIV>
<DIV> Wavefunction restored from record 6010.1 Symmetry=1 S=0.0 NSTATE=1</DIV>
<DIV> Wavefunction restored from record 6040.1 Symmetry=1 S=1.0 NSTATE=1</DIV>
<DIV> ? Error</DIV>
<DIV> ? CILSDPS 1 PAGE ERROR</DIV>
<DIV> ? The problem occurs in CILSDPS</DIV></DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV align=left><FONT face=Verdana color=#c0c0c0 size=2>2011-04-11
</FONT></DIV><FONT face=Verdana size=2>
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<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>gaosm09</SPAN>
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