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<div style="margin-top:0;margin-bottom:0;">Dear Molpro-users,</div>
<div style="margin-top:0;margin-bottom:0;">I would like to calculate the CASPT2 of a ion-molecule complex.</div>
<div style="margin-top:0;margin-bottom:0;">Let say, my system comprises with benzene and proton (C6H6,p) like as:</div>
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<div style="margin-top:0;margin-bottom:0;">________________________________________________________________</div>
<div style="margin-top:0;margin-bottom:0;">basis=aug-cc-pVTZ<br>
ANGSTROM<br>
geometry={<br>
13<br>
<br>
H 0.0000000000 0.0000000000 1.0764540290<br>
C -1.3829489757 0.0000000000 -0.0235459710<br>
C 1.3829489757 0.0000000000 -0.0235459710<br>
C -0.7170426451 -1.2709157166 -0.0235459710<br>
C -0.7170426451 1.2709157166 -0.0235459710<br>
C 0.7170426451 -1.2709157166 -0.0235459710<br>
C 0.7170426451 1.2709157166 -0.0235459710<br>
H -2.4616327395 0.0000000000 0.0910251485<br>
H 2.4616327395 0.0000000000 0.0910251485<br>
H -1.2935012962 -2.1727274326 0.1062481643<br>
H -1.2935012962 2.1727274326 0.1062481643<br>
H 1.2935012962 -2.1727274326 0.1062481643<br>
H 1.2935012962 2.1727274326 0.1062481643<br>
<br>
} <br>
set,nelec=42<br>
hf<br>
<br>
{multi;<br>
closed,6,6,3,3;<br>
occ,10,6,6,3;<br>
wf;state,2<br>
canonical,2140.2}<br>
<br>
{rs2,mix=2;<br>
wf;state,2}</div>
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</div>
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</div>
<div style="margin-top:0;margin-bottom:0;">But it shows error. For your convenience I copied and paste the last portion of output file.<br>
</div>
<div style="margin-top:0;margin-bottom:0;">I would be glad if anyone can help for this problem.</div>
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</div>
<div style="margin-top:0;margin-bottom:0;">With regards,</div>
<div style="margin-top:0;margin-bottom:0;">Basir Ahamed Khan<br>
</div>
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</span></font></span></font>
<p> RESULTS FOR STATE 1.1<br>
=====================<br>
<br>
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br>
<br>
Energy contributions of configuration classes<br>
<br>
CLASS SQ.NORM ECORR1 ECORR2<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++<br>
Internals 0.02285439 -0.02650612 0.92261658<br>
Singles 0.08512034 -0.16604502 -0.33213574<br>
Pairs 0.24937323 -0.78295075 -1.56611696<br>
Total 1.35734796 -0.97550189 -0.97563612<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
<br>
Reference energy -230.97791702<br>
Nuclear energy 210.64450737<br>
Kinetic energy 230.82144006<br>
One electron energy -718.16636550<br>
Two electron energy 275.56830500<br>
Virial quotient -1.00490471<br>
Correlation energy -0.97563612<br>
!RSPT2 STATE 1.1 Energy -231.953553134590<br>
<br>
Properties without orbital relaxation:<br>
<br>
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.59918422<br>
Dipole moment /Debye 0.00000000 0.00000000 1.52287462<br>
<br>
<br>
<br>
RESULTS FOR STATE 2.1<br>
=====================<br>
<br>
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br>
<br>
Energy contributions of configuration classes<br>
<br>
CLASS SQ.NORM ECORR1 ECORR2<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++<br>
Internals 0.05469264 -0.04439341 0.94998327<br>
Singles 5.54438085 -0.22693318 -0.60377126<br>
Pairs 0.25493555 -0.76755074 -1.53501177<br>
Total 6.85400905 -1.03887732 -1.18879976<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
<br>
Reference energy -230.70029854<br>
Nuclear energy 210.64450737<br>
Kinetic energy 229.72692680<br>
One electron energy -712.47725207<br>
Two electron energy 269.94364640<br>
Virial quotient -1.00941192<br>
Correlation energy -1.18879976<br>
!RSPT2 STATE 2.1 Energy -231.889098300045<br>
<br>
Properties without orbital relaxation:<br>
<br>
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.31181804<br>
Dipole moment /Debye 0.00000000 0.00000000 0.79251051<br>
<br>
!RSPT overlap <2.1||1.1> 0.003167004374<br>
<br>
!RSPT trans <2.1|DMZ|1.1> -0.362581392446 au = -0.921529615414 Debye<br>
<br>
? Error<br>
? No convergence. This error exit can be avoided using the NOCHECK option<br>
? The problem occurs in cipro<br>
<br>
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