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

A 72.4 KB text file by Mark A. Iron, last updated on 2026-05-27, presents a study on basis-set extrapolation methods. It provides Schwenke-type two-point extrapolation parameters for a selection of basis sets, intended for use with coupled-cluster and selected double-hybrid density functional theory methods.

Use Cases

• Benchmarking extrapolation schemes based on the comparison of exponential, exponential-square root, and inverse power methods
• Parameterizing coupled-cluster calculations using the provided Schwenke-type extrapolation factors
• Applying method-specific fitted parameters to double-hybrid density functional theory exchange-correlation functionals

Strengths

• The study assesses approximations commonly made in basis-set extrapolation, a cornerstone of high-accuracy schemes
• It provides specific extrapolation parameters for a selection of basis sets for two computational methods

Limitations

• The dataset is a 72.4 KB text file, indicating a very limited scope and likely containing only textual results or parameters
• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment

Provenance

Source

Mark A. Iron via figshare

Collection Method

Likely contains results from computational chemistry studies assessing basis-set extrapolation approximations.

Freshness

Last updated 2026-05-27 18:11:29