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<p>Hi <span>Zhaochongyang</span>,</p>
<p><br>
</p>
<p>How many processes did you use when you submitted the job?</p>
<p>Try using just one. I think the mpp_state is referring to multiprocessing states.<br>
</p>
<p><br>
</p>
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<p>Best Rgds</p>
<p>Paul Murphy</p>
<p> </p>
<p>PhD Student</p>
<p>Theoretical Chemistry </p>
<p>Rm WP 2.35</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> Molpro-user <molpro-user-bounces@molpro.net> on behalf of der Anbeter des Geistes <945129408@qq.com><br>
<b>Sent:</b> 28 July 2017 15:06<br>
<b>To:</b> molpro-user<br>
<b>Subject:</b> [molpro-user] How to resolve the worring in SOC calculation</font>
<div> </div>
</div>
<div>
<div>Dear Molpro users</div>
<div>My Name is Zhaochongyang,</div>
<div>I calculated the SOC effective of Carbon Atom with p2 configuration.</div>
<div>There is the Input file</div>
<div>" memory,500,m<br>
file,2,carbon-mrci.wfu,new</div>
<div> gprint,orbitals,basis,civector;<br>
gthresh,printci=0.05;</div>
<div> geometry={angstrom,noorient;<br>
1 C 0 0.00000000 0.00000000 0.00000000<br>
}</div>
<div> basis={<br>
c=vdz<br>
}<br>
</div>
<div><br>
</div>
<div>{rhf;<br>
occ,2,1,1,0,0,0,0,0;<br>
closed,2,0,0,0,0,0,0,0;<br>
wf,6,4,2;<br>
orbital,2100.2;<br>
}</div>
<div> {multi;<br>
start,2100.2;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
wf,6,4,2;<br>
state,1;<br>
wf,6,1,0;<br>
state,3;<br>
wf,6,6,2;<br>
state,1;<br>
wf,6,7,2;<br>
state,1<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,4,2;<br>
state,1;save,6100.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,1,0;<br>
state,3,1,2,3;save,6101.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,6,2;<br>
state,1;save,6102.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> {ci;<br>
occ,2,1,1,0,1,0,0,0;<br>
closed,1,0,0,0,0,0,0,0;<br>
core,1;<br>
wf,6,7,2;<br>
state,1;save,6103.2;<br>
maxiter,400,400;<br>
maxdav,400,400;<br>
}</div>
<div> hlsdiag=[-37.76016,-37.705642,-37.705642,-37.65267,-37.760166,-37.760166]<br>
{ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}<br>
</div>
<div>“</div>
<div>However, the Problem error interrupted at the beginning of the SOC</div>
<div>" *** Spin-orbit calculation ***<br>
******************************</div>
<div><br>
Spin-orbit matrix elements<br>
==========================</div>
<div><br>
1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)</div>
<div> Modified from original SEWARD code by Alexander Mitrushchenkov</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</div>
<div> Integral cutoff: 0.10E-09</div>
<div> Time for Seward_LS: 0.86 sec</div>
<div> Record= 11290.1<br>
? Error<br>
? trying to reserve record in mpp_state=2<br>
? The problem occurs in writem"</div>
<div>What the Problem for the SOC calculation?</div>
<div>Thanks for your answer!<br>
</div>
<div><br>
</div>
</div>
</div>
</div>
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