论文标题
激发状态的登山策略：外来分子和自由基的高度精确的能量和基准
A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
论文作者
论文摘要
旨在完成我们最近开发的FCI质量过渡能量集（\ textit {J. \textit{ibid.}~\textbf{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.这代表了一系列各种尺寸的基准集获得的总共81个高质量转变。对于外来化合物，这些过渡用于使用各种低级模型，$ \ textit {与文献数据进行了其他比较。对于开放式壳化合物，我们比较了不受限制和受限的开放式CCSD和CC3形式主义的性能。
Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{15} (2019) 1939--1956, and \textit{ibid.}~\textbf{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, $\textit{i.e.}$ 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.
