[molpro-user] (no subject)

Hoffman, Gerald GHOFFMAN at edinboro.edu
Fri Aug 17 14:30:12 BST 2012

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).

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.

Any ideas?



Gerald J. Hoffman

Assistant Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444


ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>

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