Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 6, Pages 3720-3736Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00227
Keywords
-
Funding
- Centre National de la Recherche Scientifique
- GENCI-TGCC [2019-A0060801738]
- French National Agency for Research [ANR-11-EQPX-0004]
Ask authors/readers for more resources
Aiming 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available