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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Every geometry optimization I attempt using rccsd(t) on a system where I use effective core potentials crashes. For example. here is the command I use from teh input file:
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<p class="p1"><span class="s1">{multi;</span></p>
<p class="p1"><span class="s1"> occ,3,1,1,0,2,1,1,0;</span></p>
<p class="p1"><span class="s1"> closed,1,0,0,0,1,0,0,0;</span></p>
<p class="p1"><span class="s1"> wf,14,1,0;}</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> {rccsd(t);wf,14,1,0;</span></p>
<p class="p1"><span class="s1"> orbital,ignore_error}</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> optg</span></p>
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<div>The rccsd(t) calculation runs once successfully. However, when the optimization starts, I get this from the log file:</div>
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<p class="p1"><span class="s1">1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992</span></p>
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<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> CCSD(T) terms to be evaluated (factor= 1.000)</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> Number of closed-shell orbitals: 7 ( 2 1 1 0 1 1 1 0 )</span></p>
<p class="p1"><span class="s1"> Number of external orbitals: 177 ( 34 21 21 12 35 21 21 12 )</span></p>
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<p class="p1"><span class="s1"> Memory could be reduced to 11.20 Mwords without degradation in triples</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> Number of N-1 electron functions: 14</span></p>
<p class="p1"><span class="s1"> Number of N-2 electron functions: 91</span></p>
<p class="p1"><span class="s1"> Number of singly external CSFs: 374</span></p>
<p class="p1"><span class="s1"> Number of doubly external CSFs: 291554</span></p>
<p class="p1"><span class="s1"> Total number of CSFs: 291928</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> Molecular orbitals read from record 2140.1 Type=MCSCF/NATURAL (state 1.1)</span></p>
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<p class="p1"><span class="s1"> ?Error: invalid orbital type for MPn or triples: NATURAL</span></p>
<p class="p2"><span class="s1"></span><br>
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<p class="p1"><span class="s1"> This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive</span></p>
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<div>Please note that I HAVE selected ignore_error under the orbital directive for rccsd(t) in the input file.</div>
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<div>Is there any way to make this work?</div>
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<div>Thank you.</div>
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<div>Gerry Hoffman</div>
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<div style="font-family:Tahoma; font-size:13px">
<p>Gerald J. Hoffman, Ph. D.</p>
<p>Associate Professor of Chemistry</p>
<p>Edinboro University of Pennsylvania</p>
<p>230 Scotland Road</p>
<p>Edinboro, PA 16444</p>
<p> </p>
<p>814-732-2813</p>
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<p><a href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a></p>
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