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<p>Dear Molpro-users,</p>
<p>I would like to calculate the MS-MR-CASPT2 of a ion-molecule complex.</p>
<p>Let say, my system comprises with benzene and proton (C6H6,p) like as:</p>
<p><br>
</p>
<p>basis=aug-cc-pVTZ<br>
ANGSTROM<br>
<br>
geometry={<br>
13<br>
<br>
H 0.0000000000 0.0000000000 1.4803096469<br>
C -1.4367519484 0.0000000000 -0.0196903531<br>
C 1.4367519484 0.0000000000 -0.0196903531<br>
C -0.7268297093 -1.1913843737 -0.0196903531<br>
C -0.7268297093 1.1913843737 -0.0196903531<br>
C 0.7268297093 -1.1913843737 -0.0196903531<br>
C 0.7268297093 1.1913843737 -0.0196903531<br>
H -2.5169814416 0.0000000000 -0.0097082385<br>
H 2.5169814416 0.0000000000 -0.0097082385<br>
H -1.2431384613 -2.1425693211 -0.0132665815<br>
H -1.2431384613 2.1425693211 -0.0132665815<br>
H 1.2431384613 -2.1425693211 -0.0132665815<br>
H 1.2431384613 2.1425693211 -0.0132665815<br>
<br>
} <br>
set,charge=42<br>
hf<br>
<br>
{multi<br>
closed,7,5,3,1<br>
occ,8,6,5,3<br>
wf,42,3,2;state,3<br>
! wf,42,2,2;state,2<br>
! wf,42,3,2;state,3<br>
canonical,ci}<br>
<br>
{rs2,mix=3<br>
state,3}<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>dsyevd failed, info= 2<br>
<br>
dsyevd can be disabled globally using gparam,dsyevd=0.<br>
If this happens in HF/KS, you can also set the HF option dsyevd=0, which only affects the diagonalization in the HF/KS program.<br>
The global default value can be changed in common.F<br>
<br>
? Error<br>
? dsyevd failure<br>
? The problem occurs in diag2</p>
<p><br>
</p>
<p><br>
</p>
<p>I will be glad if anyone help me for this problem.</p>
<p>Regards,</p>
<p>Basir<br>
</p>
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