ArticleJournal of chemical theory and computation2017
Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design.Chemical reviews · 2025Review
- 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
- Role of Vibronic Coupling for the Dynamics of Intersystem Crossing in EuJournal of chemical theory and computation · 2025Article
- Excited-State Forces with GW-BSE Through the Hellmann-Feynman Theorem.International journal of molecular sciences · 2025Article
- Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory.Journal of chemical theory and computation · 2024Article
- Estimation of Excited-State Geometries of Benzene and Fluorobenzene through Vibronic Analyses of Absorption Spectra.ACS omega · 2022Article
- Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.Journal of chemical theory and computation · 2022Article
- High-throughput virtual screening for organic electronics: a comparative study of alternative strategies.Journal of materials chemistry. C · 2021Review
- Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules.Physical chemistry chemical physics : PCCP · 2021Article
- Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory.Journal of chemical theory and computation · 2021Article
- Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries.Journal of chemical theory and computation · 2019Article
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Authors and funding
3 authors.
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Abstract
We present an investigation of the excited-state structural parameters determined for a large set of small compounds with the dual goals of defining reference values for further works and assessing the quality of the geometries obtained with relatively cheap computational approaches. In the first stage, we compare the excited-state geometries obtained with ADC(2), CC2, CCSD, CCSDR(3), CC3, and CASPT2 and large atomic basis sets. It is found that CASPT2 and CC3 results are generally in very good agreement with one another (typical differences of ca. 3 × 10
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