International Journal of Quantum Chemistry· 2013Q3· Review
TD-DFT benchmarks: A review
- 1,386citations
- Q3SCImago
- 2013year
Short summary
This review synthesizes a decade of Time-Dependent Density Functional Theory (TD-DFT) benchmarks, evaluating exchange-correlation functionals for simulating molecular optical properties.
AI-generated from the title and abstract; the full text is not read.
Key points
- TD-DFT is the most common theoretical method for simulating optical properties of molecules.
- The review analyzes benchmarks performed over the last decade to assess TD-DFT functionals.
- It covers strategies for evaluating functionals and presents results on their accuracy.
- Both vertical and adiabatic benchmarks are discussed, compared against experimental and theoretical data.
- Specific benchmarks for oscillator strengths, excited-state geometries, and dipole moments are also summarized.
AI-generated from the title and abstract; the full text is not read.
Abstract
Time-Dependent Density Functional Theory (TD-DFT) has become the most widely-used theoretical approach to simulate the optical properties of both organic and inorganic molecules. In this contribution, we review TD-DFT benchmarks that have been performed during the last decade. The aim is often to pinpoint the most accurate or adequate exchangecorrelation functional(s). We present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy. In particular, we discuss both vertical and adiabatic benchmarks and comparisons with both experimental and theoretical reference transition energies. More specific benchmarks (oscillator strengths, excited-state geometries, dipole moments, vibronic shapes, etc.) are summarized as well.
The authors' abstract, as published at the source. International Journal of Quantum Chemistry, 2013 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry