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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
- Source :
- Journal of Chemical Theory and Computation. 17:3414-3425
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
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.
- Subjects :
- Physics
Work (thermodynamics)
010304 chemical physics
Density matrix renormalization group
Context (language use)
Configuration interaction
01 natural sciences
Potential energy
Computer Science Applications
Amplitude
0103 physical sciences
Domain (ring theory)
Physical and Theoretical Chemistry
Wave function
Mathematical physics
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....3a41e5bc1082f5436af15e2ee71af42e