Basis-Set Extrapolation Parameters for Coupled-Cluster and Double-Hybrid DFT Methods

A study from 2026 by Mark A. Iron assesses approximations in basis-set extrapolation (BSE) for high-accuracy thermochemical computational schemes. It provides Schwenke-type two-point extrapolation parameters for a selection of basis sets, applicable to coupled-cluster and selected double-hybrid density functional theory methods. The dataset is a 80.5 KB text file hosted on figshare.

Use Cases

• Benchmarking coupled-cluster method performance based on extrapolation parameters for different basis sets.
• Applying Schwenke-type correction factors for basis-set extrapolation in thermochemical calculations.
• Comparing the equivalence of exponential, exponential–square root, and inverse power extrapolation schemes.
• Parameterizing double-hybrid DFT exchange–correlation functionals using fitted basis-set extrapolation factors.

Strengths

• The description provides a clear, technical explanation of the study's focus on basis-set extrapolation approximations.
• Extrapolation parameters are provided for a selection of basis sets for two computational method families.
• The dataset is openly available under a CC-BY-NC-4.0 license.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 80.5 KB size indicates a very limited scope, likely containing parameter tables rather than extensive computational results.

Provenance

Source

Mark A. Iron via figshare.

Collection Method

Likely contains fitted extrapolation parameters derived from computational chemistry benchmarks.

Freshness

Last updated 2026-05-27 18:11:28; freshness should be verified.