New theoretical framework for the Method of Moments of Coupled Cluster Equations (MMCC) [K. Kowalski, P. Piecuch, J. Chem. Phys. 113, 18 (2000)] that in a natural way assures the additivity of the MMCC corrections in the non-interacting subsystem limit is discussed. We show that the size-consistency of new moments expansion can be directly related to the features of the so-called generating functional that is additively separable in the non-interacting system limit. It is also shown that the regularization of the cluster amplitudes is required in order to maintain validity of the moments expansion in the presence of strong quasidegeneracy effects.
Revised: April 24, 2009 |
Published: February 28, 2009
Citation
Kowalski K., and P. Fan. 2009.Generating Functionals Based Formulation of the Method of Moments of Coupled Cluster Equations.Journal of Chemical Physics 130, no. 8:Art No. 084112.PNNL-SA-61997.