ArticleThe journal of physical chemistry. A2022
Accurate Vertical Excitation Energies of BODIPY/Aza-BODIPY Derivatives from Excited-State Mean-Field Calculations.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Velocity gauge for oscillator strength in ΔSCF theory.The Journal of chemical physics · 2026Article
- Article
- Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation.RSC advances · 2025Article
- Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives.Chemical communications (Cambridge, England) · 2024Article
- State-Specific Coupled-Cluster Methods for Excited States.Journal of chemical theory and computation · 2024Article
- Exact Excited-State Functionals of the Asymmetric Hubbard Dimer.The journal of physical chemistry letters · 2023Article
- Photo-Induced Active Lewis Acid-Base Pairs in a Metal-Organic Framework for HJournal of the American Chemical Society · 2023Article
- State-Specific Configuration Interaction for Excited States.Journal of chemical theory and computation · 2023Article
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Authors and funding
4 authors.
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Abstract
We report a benchmark study of vertical excitation energies and oscillator strengths for the HOMO → LUMO transitions of 17 boron-dipyrromethene (BODIPY) structures, showing a large variety of ring sizes and substituents. Results obtained at the time-dependent density functional theory (TDDFT) and at the delta-self-consistent-field (ΔSCF) by using 13 different exchange correlation kernels (within LDA, GGA, hybrid, and range-separated approximations) are benchmarked against the experimental excitation energies when available. It is found that the time-independent ΔSCF DFT method, when used in combination with hybrid PBE0 and B3LYP functionals, largely outperforms TDDFT and can be quite competitive, in terms of accuracy, with computationally more costly wave function based methods such as CC2 and CASPT2.
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Registered trials
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