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<div class="moz-cite-prefix">Hi,<br>
<br>
Can you please provide full output, to see the molpro version and
the run environment.<br>
<br>
Best,<br>
<br>
Alexander<br>
<br>
<br>
Le 28/07/2017 à 16:06, der Anbeter des Geistes a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:tencent_19C24E3D36C057454D18D696@qq.com">
<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>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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