Atomic Orbital Basis Compression Test Results for Density Functional Theory

Encompassing results from testing a threshold-based natural atomic orbital (NAO) compression scheme for density functional theory (DFT) calculations. The pilot tests used the Hartree–Fock functional and a converged density matrix as input, evaluating compression factors and energy errors for the QZ pc-3 basis. A threshold of 10⁻⁵ yielded compression factors between 2.5 and 4.5, with relative energy errors typically below 0.1 kcal/mol.

Use Cases

• Analyze the relationship between the compression factor and the threshold parameter (e.g., 10⁻⁵, 10⁻⁷) to optimize basis set size reduction.
• Evaluate the error in relative energies when using the compressed basis versus the uncompressed basis for computational chemistry benchmarking.
• Model the computational cost scaling as a function of the AO basis dimension before and after compression.

Strengths

• Pilot tests provide specific numerical results, including compression factors between 2.5 and 4.5 for a threshold of 10⁻⁵.
• Quantifies energy errors, reporting typical values below 0.1 kcal/mol for a 10⁻⁵ threshold and below 0.01 kcal/mol for a 10⁻⁷ threshold.
• Focuses on a defined computational chemistry method: threshold-based NAO compression for the QZ pc-3 basis in DFT.

Limitations

• The dataset is very small at 17.6 KB, indicating limited scope and likely a small number of test cases or summary statistics.
• Data is derived from pilot test calculations using a specific functional (Hartree–Fock) and basis set (QZ pc-3), limiting generalizability.
• The input description does not specify the number of rows, columns, or sample data, making the dataset's internal structure unknown.

Provenance

Source

figshare

Collection Method

Generated from computational pilot test calculations using a developed threshold-based NAO compression algorithm.

Freshness

Last updated March 20, 2026.