QTP Functionals Performance on Dynamic Polarizability and C6 Coefficients

25 exchange-correlation functionals were investigated for predicting frequency-dependent molecular properties. Dynamic polarizabilities were evaluated at five specific perturbation wavelengths: 632.99, 594.10, 543.52, 514.50, and 325.13 nm. This dataset, authored by Rodrigo A. Mendes and shared on figshare in 2026, contains the results of this computational chemistry study.

Use Cases

• Benchmarking DFT functionals for dynamic polarizability based on the five perturbation wavelengths mentioned.
• Evaluating the performance of QTP functionals for C6 dispersion coefficients using the Casimir–Polder equation.
• Comparing Kohn–Sham calculation results (e.g., TPSS0, QTP01) against high-level methods like EOM-CCSD and LR-CC3.

Strengths

• Compares results from 25 distinct exchange-correlation functionals, providing a broad benchmark.
• Includes validation against high-level quantum chemistry methods (HF, LR-CC3, EOM-CCSD).
• Properties were computed at five specific wavelengths, offering multiple data points for analysis.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small (358.2 KB), indicating a limited scope of molecular systems or properties.

Provenance

Source

figshare

Collection Method

Computational results from quantum chemistry calculations, likely performed with standard software packages.

Freshness

Last updated 2026-05-21 09:27:11; freshness should be verified.