ArticleJournal of chemical theory and computation2022
When Gold Is Not Enough: Platinum Standard of Quantum Chemistry with
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 16 citations in OpenAlex.
- Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes.The journal of physical chemistry. A · 2026Article
- Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO-CCSDTQ).Journal of chemical theory and computation · 2026Article
- Another Angle on Benchmarking Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Non-iterative Triples for Transcorrelated Coupled Cluster Theory.Journal of chemical theory and computation · 2025Article
- Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator.Journal of chemical theory and computation · 2023Article
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Authors and funding
1 author at 1 institution in 1 country.
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Abstract
In this paper, we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate compression of the quadruple excitation amplitudes using the Tucker format. The second is a modified functional used for the evaluation of the corrections which gives exactly the same results for the exact amplitudes, but is less susceptible to errors resulting from the aforementioned compression. We show, both theoretically and numerically, that the computational cost of the proposed method scales as the seventh power of the system size. Using reference results for a set of small molecules, the method is calibrated to deliver relative accuracy of a few percent in energy corrections. To illustrate the potential of the theory, we calculate the isomerization energy of
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