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Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization
Seunghoon Lee1, Huanchen Zhai1, Sandeep Sharma2
1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
Abstract:
We investigate the renormalized perturbative triples correction together with the externally corrected coupled-cluster singles and doubles (ecCCSD) method. We use the density matrix renormalization group (DMRG) and heat-bath CI (HCI) as external sources for the ecCCSD equations. The accuracy is assessed for the potential energy surfaces of H2O, N2, and F2. We find that the triples correction significantly improves upon ecCCSD, and we do not see any instability of the renormalized triples with respect to dissociation. We explore how to balance the cost of computing the external source amplitudes against the accuracy of the subsequent CC calculation. In this context, we find that very approximate wave functions (and their large amplitudes) serve as an efficient and accurate external source. Finally, we characterize the domain of correlation treatable using the ecCCSD and renormalized triples combination studied in this work via a well-known wave function diagnostic.
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