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Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources

Cornell Affiliated Author(s)

Author

Seunghoon Lee
Huanchen Zhai
Sandeep Sharma
C. Umrigar
Garnet Chan

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. ©

Date Published

Journal

Journal of Chemical Theory and Computation

Volume

17

Issue

6

Number of Pages

3414-3425,

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85108020853&doi=10.1021%2facs.jctc.1c00205&partnerID=40&md5=8b37ff284a674fa1db3955db0da93412

DOI

10.1021/acs.jctc.1c00205

Group (Lab)

Cyrus Umrigar Group

Funding Source

CHE-1655333
CHE-1800584
FA9550-18-1-0095

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