Atomic Orbital Basis Compression Data for Density Functional Theory

Encompassing results from testing a threshold-based natural atomic orbital (NAO) scheme for compressing the atomic orbital (AO) basis in density functional theory calculations. The data demonstrates compression factors between 2 and 4.5 for the QZ pc-3 basis, with relative energy errors typically below 0.1 kcal/mol. It was created by Anthony O. Lara and published on figshare.

Use Cases

• Analyze the relationship between the compression threshold (e.g., 10^-5) and the resulting compression factor for the QZ pc-3 basis.
• Evaluate the impact of using the compressed basis on relative energy errors, which are reported to be less than 0.1 kcal/mol.
• Compare compression performance across different basis sets, such as triple-ζ and quadruple-ζ (QZ) sizes, as referenced in the description.

Strengths

• Data quantifies compression factors between 2 and 4.5 for the QZ pc-3 basis.
• Specific error metrics are provided, such as relative energy errors typically less than 0.1 kcal/mol.
• The methodology is described in detail, involving a threshold-based natural atomic orbital (NAO) scheme.

Limitations

• The dataset is small in scale at 778.6 KB, indicating limited scope and sample size.
• Specific column structure, row count, and sample data are unavailable, limiting direct analytical use.
• Data is derived from pilot test calculations using the Hartree–Fock functional, which may not generalize to all DFT functionals.

Provenance

Source

figshare

Collection Method

Generated from pilot test calculations of a threshold-based natural atomic orbital (NAO) compression scheme.

Freshness

Last updated on 2026-03-20.