Toward an Affordable Density-Based Measure for Coupled Cluster Calculation Quality

A dataset likely containing diagnostic metrics for evaluating the quality of coupled cluster calculations in quantum chemistry. The data was authored by Gregory H. Jones and last updated on figshare in May 2026. The 1.7 MB ZIP file contains proposed diagnostics for static correlation effects.

Use Cases

• Benchmarking the convergence of coupled cluster wave functions based on the proposed ΔIND̅ diagnostic.
• Predicting the importance of post-CCSD(T) correlation effects based on the rI[(T)] ratio.
• Assessing the impact of static versus dynamical correlation in quantum chemical calculations based on the described density-based measures.

Strengths

• Dataset is licensed under CC-BY-NC-4.0, permitting non-commercial reuse with attribution.
• Last update timestamp is precise: 2026-05 22 11:47:21.
• File size is precisely 1.7 MB, indicating a small, manageable download.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Proposed by author Gregory H. Jones; specific collection method is not detailed.

Time Range

null

Freshness

Last updated 2026-05-22 11:47:21; freshness should be verified.

Geography

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