Converging High-Level Coupled-Cluster Energetics via Adaptive Selection of Excitation Manifolds Driven by Moment Expansions
| Autor: | Gururangan, Karthik, Piecuch, Piotr |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | J. Chem. Phys. 159, 084108 (2023) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/5.0162873 |
| Popis: | A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster operator inspired by the CC($P$;$Q$) moment expansions. The usefulness of the resulting methodology is illustrated by molecular examples where the goal is to recover the electronic energies obtained using the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT) when the noniterative triples corrections to CCSD fail. Comment: 18 pages, 5 tables. This article has been accepted for publication in the Journal of Chemical Physics. After it is published, it will be found at https://doi.org/10.1063/5.0162873 |
| Databáze: | arXiv |
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