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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">Dear MOLPRO Users/Developers,</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">I have a question regarding the following problem. I am using MOLPRO 2006.1 and I am running CASSCF(10x10)/CASPT2 calculations for the ground and excited states
of a transition metal complex with ECP. Calculations for the GS and first two excited states complete without any problems. </font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma"></font></span><span class="Apple-style-span" style="font-family: Tahoma; font-size: small; ">However, when I'm running calculations for the 3d and 4th excited
states, C<span class="Apple-style-span" style="color: rgb(0, 0, 0); font-size: 13px; "><span class="Apple-style-span" style="font-size: small; color: rgb(26, 26, 24); ">ASPT2 calculation gives a very strange error:<br>
</span></span> NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS. DEMAX= 0.87D-07 VRMAX= 0.17D-07</span></p>
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<span class="Apple-style-span" style="font-family: Tahoma; font-size: small; "> PLEASE INCREASE MAXITI AND RETRY!</span></p>
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<span class="Apple-style-span" style="font-family: Tahoma; font-size: small; "><br>
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<span class="Apple-style-span" style="font-family: Tahoma; font-size: small; ">My CASSCF calculation converges in 13 iterations, so the convergence shouldn't be a problem.</span></p>
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<span class="Apple-style-span" style="font-family: Tahoma; font-size: small; ">Here's the portion of my input file:</span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">{rhf;occ,49;wf,98,1,0;maxit,100;orbital,2100.2}</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">{multi,energy=1.0d-12,maxit=20;occ,54;closed,44;start,2100.2;wf,98,1,0;state,5;canonical,ci}</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">{rs2c,shift=0.3,thrvar=1.0d-8,thrden=1.0d-8;maxit,100;state,1,4}</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">{rs2c,shift=0.3,thrvar=1.0d-8,thrden=1.0d-8;maxit,100;state,1,5}</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">Does it mean anything? And is it possible to avoid this error?</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">Thank you very much for your help,</font></span></p>
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<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="Tahoma">Alexander Sokolov</font></span></p>
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