ArticleJournal of chemical theory and computation2024
Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: the Effect of Solvation, Method, Basis Set, and Transition Moment Gauge.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Decoding circular polarization with biaxially chiral fluorescence reporters.Chemical science · 2026Article
- Benchmarking Electronic-Structure Methods for the Description of Dark Transitions in Carbonyls at and Beyond the Franck-Condon Point.The journal of physical chemistry. A · 2025Article
- Pro-fluorescent ethynylthiophene-basedOrganic & biomolecular chemistry · 2025Article
- Implementation of an Ellipsoidal-Cavity Field Correction for Computed Molecular Oscillator Strengths in Solution: A(nother) Benchmark Study.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Recently, we derived experimental oscillator strengths (OSs) from well-defined UV-visible absorption spectral peaks of 100 molecules in solution. Here, we focus on a subset of transitions with the highest reliability to further benchmark the OSs from several wave function methods and density functionals. We consider multiple basis sets, transition moment gauges (length, velocity, and mixed), and solvent corrections. Most transitions in the comparison set come from conjugated molecules and have π → π* character. We use an automated algorithm to assign computed transitions to experimental bands. OSs computed using the Tamm-Dancoff approximation (TDA), CIS, or EOM-CCSD exhibited a strong gauge dependence, which is diminished in linear response theories (TD-DFT, TD-HF, and to a smaller degree LR-CCSD). OSs calculated from TD-DFT with PCM solvent models are systematically larger than apparent OSs derived from experimental spectra. For example,
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Registered trials
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