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Multireference CC Calculations

Multireference coupled-cluster calculations using Mukherjee's ansatz can be performed at the Mk-MRCCSD, Mk-MRCCSD(T), and Mk-MRCCSDT levels of theory using two-determinantal reference functions (i.e., TCSCF or open-shell singlet ROHF).

Analytic gradients are available at the Mk-MRCCSD and Mk-MRCCSDT levels of theory.

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Page last modified on November 11, 2010, at 10:17 AM
CFOUR is partially supported by the U.S. National Science Foundation.