LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

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

Photo by homajob from unsplash

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… Click to show full 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, 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 have compared the performances of both the unrestricted and restricted open-shell CCSD and CC3 formalisms.

Keywords: states highly; strategy excited; highly accurate; mountaineering strategy; excited states; accurate energies

Journal Title: Journal of chemical theory and computation
Year Published: 2020

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.