A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00227
Abstract: Aiming at completing the sets of FCI-quality transition energies that we recently developed (J. Chem. Theory Comput. 14 (2018) 4360-4379, ibid. 15 (2019) 1939-1956, and ibid. 16 (2020) 1711-1741), we provide, in the present contribution,… read more here.
Keywords: states highly; strategy excited; highly accurate; mountaineering strategy ... See more keywords
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00416
Abstract: In the framework of the computational determination of highly accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation-of-motion formalism relying on the approximate fourth-order coupled-cluster (CC) method, CC4.… read more here.
Keywords: cc4; excited states; mountaineering strategy; basis set ... See more keywords