A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals.
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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