2020/11/17 by Amara Chrayteh, Aymeric Blondel, Pierre-François Loos +2 · 61 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate #Atomic physics #Coupled cluster #Dipole #Excited state #Ground state #Molecule #Photochemistry and Electron Transfer Studies #Physics #Quantum mechanics #Series (stratigraphy) #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1021/acs.jctc.0c01111
published in Journal of Chemical Theory and Computation 17(1), 416-438 (American Chemical Society) · 24 pages (Supp. Mat. available)
arxiv created 2020/11/17 · openalex publication_date 2020/12/01 · arxiv updated 2021/06/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
This work presents a series of highly accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, and extensive comparisons with experimental values. Indeed, we have computed the main ground-to-excited transition property, the oscillator strength, and the ground- and excited-state dipole moments, considering 13 small molecules (hydridoboron, hydrogen chloride, water, hydrogen sulfide, boron fluoride, carbon monoxide, dinitrogen, ethylene, formaldehyde, thioformaldehyde, nitroxyl, fluorocarbene, and silylidene). We systematically include corrections up to the quintuple (CCSDTQP) in the CC expansion and extrapolate to the complete basis set limit. When comparisons with experimental measurements are possible, that is, when a number of consistent experimental data can be found, theory typically provides values falling within the experimental error bar for the excited-state properties. Besides completing our previous studies focused on transition energies [ J. Chem. Theory Comput. 14 (2018) 4360–4379, ibid. 15 (2019) 1939–1956, ibid. 16 (2020) 1711–1741, and ibid. 16 (2020) 3720–3736], this work also provides ultra-accurate dipoles and oscillator strengths that could be employed for future theoretical benchmarks.