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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">I am trying to run an optimization on a triplet van der Waals complex at the level of CCSD(T). Apparently, the orbitals returned from the HF step were very poor, because the coupled
cluster routine crashed at once with an unreasonable norm. In an effort to improve the quality of the orbitals, I inserted an MCSCF calculation, and included the "ignore_error" option in the RCCSD(T) directive. This strategy worked fine the first time through,
but in the first calculation in the optimization step, RCCSD(T) crashed, requesting that the "ignore_error" option be invoke (even though it already was invoked).
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<div>So, I need either to improve the quality of the orbitals calculated in the RHF step without an MCSCF step, or I need to find a way to convince RCCSD(T) that I really do want the error to be ignored.</div>
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<div>Any ideas?</div>
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<div>Thanks.</div>
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<div>Gerry<br>
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<div style="font-family:Tahoma; font-size:13px">
<p>Gerald J. Hoffman</p>
<p>Assistant 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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