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Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
journal contribution
posted on 2020-05-20, 11:03 authored by Pierre-François Loos, Anthony Scemama, Martial Boggio-Pasqua, Denis JacqueminAiming
at completing the sets of FCI-quality transition energies
that we recently developed (J. Chem. Theory Comput. 2018, 14, 4360–4379, ibid. 2019, 15, 1939–1956,
and ibid. 2020, 16,
1711–1741), we provide, in the present contribution, ultra-accurate
vertical excitation energies for a series of “exotic”
closed-shell molecules containing F, Cl, P, and Si atoms and small
radicals, such as CON and its variants, that were not considered to
date in such investigations. This represents a total of 81 high-quality
transitions obtained with a series of diffuse-containing basis sets
of various sizes. For the exotic compounds, these transitions are
used to perform benchmarks with a vast array of lower level models,
i.e., CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3),
CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made
with literature data. For the open-shell compounds, we compared the
performance of both the unrestricted and the restricted open-shell
CCSD and CC3 formalisms.
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CC 3 formalismstheory Computliterature dataCCSDTExotic MoleculesCCSDRseriesEOM-MPCONibidmountaineering StrategySTEOM-CCSDFCI-quality transition energiesopen-shell CCSDlevel modelsADCexcitation energiesSi atomsRadicals AimingCISAccurate EnergiesSOSopen-shell compoundsdiffuse-containing basis setsExcited States
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