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

A 37.1 KB text file by Mark A. Iron, last updated May 27, 2026, presents Schwenke-type two-point extrapolation parameters for coupled-cluster and selected double-hybrid density functional theory methods. The study demonstrates the mathematical equivalence of three common extrapolation schemes and assesses their performance on two benchmark datasets. This work provides specific parameters for a selection of basis sets to aid in high-accuracy thermochemical computations.

Use Cases

• Calibrating basis-set extrapolation schemes for coupled-cluster calculations based on the provided Schwenke-type parameters.
• Comparing the performance of exponential, exponential-square root, and inverse power extrapolation methods as described in the study.
• Applying method-specific fitted parameters for double-hybrid DFT functionals to approach the complete basis set limit.
• Validating the equivalence of different two-point extrapolation formulations for thermochemical benchmark datasets.

Strengths

• Provides specific Schwenke-type extrapolation parameters for a selection of basis sets, as stated in the description.
• The study is based on an assessment of approximations using two benchmark datasets.
• File size is 37.1 KB, indicating a focused and likely well-documented set of parameters.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's scope is limited to the specific computational methods and basis sets studied.

Provenance

Source

Mark A. Iron via figshare

Collection Method

Likely derived from computational chemistry calculations and analysis, as described in the associated study.

Freshness

Last updated 2026-05-27 18:11:31; freshness should be verified.