[molpro-user] problem in caspt2

[Peterson, Kirk]

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.

regards,

-Kirk

On Aug 30, 2017, at 9:38 AM, KhanBasir Ahamed (자연과학부) <bakhan at unist.ac.kr<mailto:bakhan at unist.ac.kr>> wrote:

Dear Molpro-users,
I would like to calculate the CASPT2 of a ion-molecule complex.
Let say, my system comprises with benzene and proton (C6H6,p) like as:

________________________________________________________________
basis=aug-cc-pVTZ
ANGSTROM
geometry={
13

 H          0.0000000000        0.0000000000        1.0764540290
 C         -1.3829489757        0.0000000000       -0.0235459710
 C          1.3829489757        0.0000000000       -0.0235459710
 C         -0.7170426451       -1.2709157166       -0.0235459710
 C         -0.7170426451        1.2709157166       -0.0235459710
 C          0.7170426451       -1.2709157166       -0.0235459710
 C          0.7170426451        1.2709157166       -0.0235459710
 H         -2.4616327395        0.0000000000        0.0910251485
 H          2.4616327395        0.0000000000        0.0910251485
 H         -1.2935012962       -2.1727274326        0.1062481643
 H         -1.2935012962        2.1727274326        0.1062481643
 H          1.2935012962       -2.1727274326        0.1062481643
 H          1.2935012962        2.1727274326        0.1062481643

}
 set,nelec=42
 hf

 {multi;
 closed,6,6,3,3;
 occ,10,6,6,3;
 wf;state,2
 canonical,2140.2}

 {rs2,mix=2;
 wf;state,2}
__________________________________________________________________

But it shows error. For your convenience I copied and paste the last portion of output file.
I would be glad if anyone can help for this problem.

With regards,
Basir Ahamed Khan







 RESULTS FOR STATE 1.1
 =====================

 Coefficient of reference function:   C(0) = 1.00000000 (fixed)   1.00000000 (relaxed)   1.00000000 (rotated)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.02285439   -0.02650612    0.92261658
 Singles      0.08512034   -0.16604502   -0.33213574
 Pairs        0.24937323   -0.78295075   -1.56611696
 Total        1.35734796   -0.97550189   -0.97563612
 +++++++++++++++++++++++++++++++++++++++++++++++++++


 Reference energy                    -230.97791702
 Nuclear energy                       210.64450737
 Kinetic energy                       230.82144006
 One electron energy                 -718.16636550
 Two electron energy                  275.56830500
 Virial quotient                       -1.00490471
 Correlation energy                    -0.97563612
 !RSPT2 STATE 1.1 Energy             -231.953553134590

 Properties without orbital relaxation:

 !RSPT2 STATE 1.1 Dipole moment         0.00000000     0.00000000     0.59918422
 Dipole moment /Debye                   0.00000000     0.00000000     1.52287462



 RESULTS FOR STATE 2.1
 =====================

 Coefficient of reference function:   C(0) = 1.00000000 (fixed)   1.00000000 (relaxed)   1.00000000 (rotated)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.05469264   -0.04439341    0.94998327
 Singles      5.54438085   -0.22693318   -0.60377126
 Pairs        0.25493555   -0.76755074   -1.53501177
 Total        6.85400905   -1.03887732   -1.18879976
 +++++++++++++++++++++++++++++++++++++++++++++++++++


 Reference energy                    -230.70029854
 Nuclear energy                       210.64450737
 Kinetic energy                       229.72692680
 One electron energy                 -712.47725207
 Two electron energy                  269.94364640
 Virial quotient                       -1.00941192
 Correlation energy                    -1.18879976
 !RSPT2 STATE 2.1 Energy             -231.889098300045

 Properties without orbital relaxation:

 !RSPT2 STATE 2.1 Dipole moment         0.00000000     0.00000000     0.31181804
 Dipole moment /Debye                   0.00000000     0.00000000     0.79251051

 !RSPT overlap           <2.1||1.1>     0.003167004374

 !RSPT trans          <2.1|DMZ|1.1>    -0.362581392446 au =    -0.921529615414 Debye

 ? Error
 ? No convergence. This error exit can be avoided using the NOCHECK option
 ? The problem occurs in cipro

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