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Could you post all of the caspt2 part of the output to the list? It is impossible to see what might be going on from what you’ve given.
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<div class="">regards,</div>
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<div class="">-Kirk</div>
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<div class="">On Aug 30, 2017, at 9:38 AM, KhanBasir Ahamed (자연과학부) <<a href="mailto:bakhan@unist.ac.kr" class="">bakhan@unist.ac.kr</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Molpro-users,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">I would like to calculate the CASPT2 of a ion-molecule complex.</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Let say, my system comprises with benzene and proton (C6H6,p) like as:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">________________________________________________________________</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">basis=aug-cc-pVTZ<br class="">
ANGSTROM<br class="">
geometry={<br class="">
13<br class="">
<br class="">
H 0.0000000000 0.0000000000 1.0764540290<br class="">
C -1.3829489757 0.0000000000 -0.0235459710<br class="">
C 1.3829489757 0.0000000000 -0.0235459710<br class="">
C -0.7170426451 -1.2709157166 -0.0235459710<br class="">
C -0.7170426451 1.2709157166 -0.0235459710<br class="">
C 0.7170426451 -1.2709157166 -0.0235459710<br class="">
C 0.7170426451 1.2709157166 -0.0235459710<br class="">
H -2.4616327395 0.0000000000 0.0910251485<br class="">
H 2.4616327395 0.0000000000 0.0910251485<br class="">
H -1.2935012962 -2.1727274326 0.1062481643<br class="">
H -1.2935012962 2.1727274326 0.1062481643<br class="">
H 1.2935012962 -2.1727274326 0.1062481643<br class="">
H 1.2935012962 2.1727274326 0.1062481643<br class="">
<br class="">
} <span class="Apple-converted-space"> </span><br class="">
set,nelec=42<br class="">
hf<br class="">
<br class="">
{multi;<br class="">
closed,6,6,3,3;<br class="">
occ,10,6,6,3;<br class="">
wf;state,2<br class="">
canonical,2140.2}<br class="">
<br class="">
{rs2,mix=2;<br class="">
wf;state,2}</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">__________________________________________________________________<br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">But it shows error. For your convenience I copied and paste the last portion of output file.<br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I would be glad if anyone can help for this problem.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">With regards,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Basir Ahamed Khan<br class="">
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</span></font></span></font><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); float: none; display: inline !important;" class=""></span>
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RESULTS FOR STATE 1.1<br class="">
=====================<br class="">
<br class="">
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br class="">
<br class="">
Energy contributions of configuration classes<br class="">
<br class="">
CLASS SQ.NORM ECORR1 ECORR2<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
Internals 0.02285439 -0.02650612 0.92261658<br class="">
Singles 0.08512034 -0.16604502 -0.33213574<br class="">
Pairs 0.24937323 -0.78295075 -1.56611696<br class="">
Total 1.35734796 -0.97550189 -0.97563612<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
<br class="">
<br class="">
Reference energy -230.97791702<br class="">
Nuclear energy 210.64450737<br class="">
Kinetic energy 230.82144006<br class="">
One electron energy -718.16636550<br class="">
Two electron energy 275.56830500<br class="">
Virial quotient -1.00490471<br class="">
Correlation energy -0.97563612<br class="">
!RSPT2 STATE 1.1 Energy -231.953553134590<br class="">
<br class="">
Properties without orbital relaxation:<br class="">
<br class="">
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.59918422<br class="">
Dipole moment /Debye 0.00000000 0.00000000 1.52287462<br class="">
<br class="">
<br class="">
<br class="">
RESULTS FOR STATE 2.1<br class="">
=====================<br class="">
<br class="">
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)<br class="">
<br class="">
Energy contributions of configuration classes<br class="">
<br class="">
CLASS SQ.NORM ECORR1 ECORR2<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
Internals 0.05469264 -0.04439341 0.94998327<br class="">
Singles 5.54438085 -0.22693318 -0.60377126<br class="">
Pairs 0.25493555 -0.76755074 -1.53501177<br class="">
Total 6.85400905 -1.03887732 -1.18879976<br class="">
+++++++++++++++++++++++++++++++++++++++++++++++++++<br class="">
<br class="">
<br class="">
Reference energy -230.70029854<br class="">
Nuclear energy 210.64450737<br class="">
Kinetic energy 229.72692680<br class="">
One electron energy -712.47725207<br class="">
Two electron energy 269.94364640<br class="">
Virial quotient -1.00941192<br class="">
Correlation energy -1.18879976<br class="">
!RSPT2 STATE 2.1 Energy -231.889098300045<br class="">
<br class="">
Properties without orbital relaxation:<br class="">
<br class="">
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.31181804<br class="">
Dipole moment /Debye 0.00000000 0.00000000 0.79251051<br class="">
<br class="">
!RSPT overlap <2.1||1.1> 0.003167004374<br class="">
<br class="">
!RSPT trans <2.1|DMZ|1.1> -0.362581392446 au = -0.921529615414 Debye<br class="">
<br class="">
? Error<br class="">
? No convergence. This error exit can be avoided using the NOCHECK option<br class="">
? The problem occurs in cipro<br class="">
<br class="">
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