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<p>Dear Molpro-users,</p>
<p><br>
</p>
<p>I want to calculate the CASSCF(6,6) of an ion-molecule systems.</p>
<p>Let say my system is combined with C6H6 and a proton. First, how </p>
<p>can I specify the proton in input file and optimize the system. </p>
<p>My system geometry is like:</p>
<p><br>
</p>
<p>geometry={</p>
<p>13</p>
<p><br>
</p>
<p> C -0.6931596925 -1.2006150476 0.1796423848<br>
C 0.6931570863 -1.2006144910 0.1796026913<br>
C 1.3863149981 -0.0000287248 0.1799706538<br>
C 0.6931561181 1.2005564671 0.1803769232<br>
C -0.6931606133 1.2005559081 0.1804355746<br>
C -1.3863185333 -0.0000298165 0.1800262296<br>
H -1.2308943392 -2.1319996787 0.1798238218<br>
H 1.2308925018 -2.1319987535 0.1797333823<br>
H 2.4617849787 -0.0000284295 0.1804135358<br>
H 1.2308908249 2.1319408487 0.1811026099<br>
H -1.2308960024 2.1319398668 0.1811856960<br>
H -2.4617885198 -0.0000304195 0.1805215656<br>
H 0.0000274022 0.0003511736 -3.8527680733</p>
<p><br>
</p>
<p>}</p>
<p><br>
</p>
set,nelec=42<br>
set,charge=+1<br>
basis= 6-31G(d)<br>
<br>
{rhf<br>
wf,42,1,0}<br>
optg
<p>{put,molden,orb.molden}</p>
<p><br>
</p>
<p>But output shows error in molden view. Can anybody help me please.</p>
<p><br>
</p>
<p>Best regards.<br>
</p>
<p>Basir<br>
</p>
<p><br>
</p>
<p><br>
</p>
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