CCSD(T) gradients

Kelly Higgins higgins at
Sun Dec 23 04:11:18 GMT 2001


Is it possible to calculate energy gradients at the CCSD(T) level using
the FORCE command?  I know that it is possible to do geometry
optimizations at the CCSD(T) level using the OPTG command, where the
gradients are calculated numerically.  However, I would like to do a
counterpoise corrected geometry optimization at the CCSD(T) level, and
to do so requires calculating the gradient for each monomer separate
from using the OPTG command.

Thank you,
Kelly Higgins
Department of Chemistry
University of Minnesota

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