Coupled-Cluster Excited State Separability Analysis for Excitonic Couplings

179.1 KB of numerical data from a quantum chemistry study on the separability of excitonic couplings using coupled-cluster theory. The dataset, authored by Andreas Köhn and updated in June 2026, includes results from equation-of-motion and linear-response formalisms for systems like Ne₂, (CO)₂, and (C₂H₄)₂, with expansions up to CCSDTQ.

Use Cases

• Benchmarking local coupled-cluster approximations based on reported separability errors.
• Analyzing the impact of triple and quadruple excitations based on the described CCSDTQ results.
• Investigating excitonic coupling accuracy for chromophore design based on the perylene and cumarine dye examples.

Strengths

• Data includes results from high-level coupled-cluster expansions up to CCSDTQ.
• Numerical examples cover multiple molecular systems: Ne₂, (CO)₂, and (C₂H₄)₂.
• Specific error magnitudes are reported, such as 5–10% deviations for CCSD/CC2 and up to 20% for larger chromophores.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 179.1 KB file size indicates a very small, likely limited dataset.

Provenance

Source

figshare

Collection Method

Computational quantum chemistry calculations using coupled-cluster theory.

Freshness

Last updated 2026-06-04 18:12:38; freshness should be verified.