BW-s2 Perturbation Theory Parameter Exploration for Chemical Energy Differences

Yao Shen's dataset, last updated April 2026, explores parameter choices for an improved size-consistent second-order Brillouin–Wigner perturbation theory (BW-s2). It contains test results on bond-dissociation curves and errors against reference data across 14 chemical energy difference datasets to recommend optimal nonempirical parameter choices.

Use Cases

• Benchmarking perturbation theory methods based on chemical energy difference data.
• Analyzing the impact of regularization parameters (α, γ) on size-consistency based on the described theory.
• Evaluating theoretical properties like particle-hole symmetry and 2-in-2 exactness based on parameter constraints.
• Comparing recommended parameter sets (e.g., BW-s2(2,2) vs BW-s2(4,0)) for accuracy and stability.

Strengths

• Dataset is based on tests across 14 distinct chemical energy difference reference datasets.
• Analysis explores a defined range of theoretical properties: numerical stability, unconditional size-consistency, and particle-hole symmetry.
• File is provided in the structured XLSX format, suitable for tabular analysis.

Limitations

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

Provenance

Source

figshare, author Yao Shen

Collection Method

Likely contains computational chemistry simulation results.

Time Range

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Freshness

Last updated 2026-04-24 07:04:23; freshness should be verified.

Geography

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