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Dear Basir,
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<div class="">when you set charge=42, you only have 1 electron left in your system. I think instead you want to set the charge to 1.</div>
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<div class="">regards,</div>
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<div class="">-Kirk</div>
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<div class="">On Aug 11, 2017, at 1:56 AM, KhanBasir Ahamed (자연과학부) <<a href="mailto:bakhan@unist.ac.kr" class="">bakhan@unist.ac.kr</a>> wrote:</div>
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<p class="">Dear Molpro-users,</p>
<p class="">I would like to calculate the MS-MR-CASPT2 of a ion-molecule complex.</p>
<p class="">Let say, my system comprises with benzene and proton (C6H6,p) like as:</p>
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<p class="">basis=aug-cc-pVTZ<br class="">
ANGSTROM<br class="">
<br class="">
geometry={<br class="">
13<br class="">
<br class="">
H 0.0000000000 0.0000000000 1.4803096469<br class="">
C -1.4367519484 0.0000000000 -0.0196903531<br class="">
C 1.4367519484 0.0000000000 -0.0196903531<br class="">
C -0.7268297093 -1.1913843737 -0.0196903531<br class="">
C -0.7268297093 1.1913843737 -0.0196903531<br class="">
C 0.7268297093 -1.1913843737 -0.0196903531<br class="">
C 0.7268297093 1.1913843737 -0.0196903531<br class="">
H -2.5169814416 0.0000000000 -0.0097082385<br class="">
H 2.5169814416 0.0000000000 -0.0097082385<br class="">
H -1.2431384613 -2.1425693211 -0.0132665815<br class="">
H -1.2431384613 2.1425693211 -0.0132665815<br class="">
H 1.2431384613 -2.1425693211 -0.0132665815<br class="">
H 1.2431384613 2.1425693211 -0.0132665815<br class="">
<br class="">
} <br class="">
set,charge=42<br class="">
hf<br class="">
<br class="">
{multi<br class="">
closed,7,5,3,1<br class="">
occ,8,6,5,3<br class="">
wf,42,3,2;state,3<br class="">
! wf,42,2,2;state,2<br class="">
! wf,42,3,2;state,3<br class="">
canonical,ci}<br class="">
<br class="">
{rs2,mix=3<br class="">
state,3}<br class="">
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<p class="">dsyevd failed, info= 2<br class="">
<br class="">
dsyevd can be disabled globally using gparam,dsyevd=0.<br class="">
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 class="">
The global default value can be changed in common.F<br class="">
<br class="">
? Error<br class="">
? dsyevd failure<br class="">
? The problem occurs in diag2</p>
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<p class="">I will be glad if anyone help me for this problem.</p>
<p class="">Regards,</p>
<p class="">Basir<br class="">
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