Related papers: Reference Energies for Valence Ionizations and Sat…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes 1489 \emph{aug}-cc-pVTZ VTEs (731 singlets, 233 doublets,…
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
Valence transitions in strongly correlated electron systems are caused by orbital hybridization and Coulomb interactions between localized and delocalized electrons. The transition can be triggered by changes in the electronic structure and…
In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series of highly-accurate vertical transition energies for intramolecular charge-transfer transitions occurring in…
We present a comprehensive study of electron collisions with calcium atoms by using the convergent \emph{B}-spline \emph{R}-matrix method. Elastic, excitation, and ionization cross sections were obtained for all transitions between the…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
The design and performance of future fusion power plants will depend on accurate atomic data for plasma-facing material and plasma impurity species. A leading candidate for the plasma-facing material is tungsten due to its high melting…
Transition wavelengths and rates are given for E1, E2, M1, and M2 transitions between singlet and triplet S, P, D, and F states in heliumlike ions of astrophysical interest: carbon, nitrogen, oxygen, neon, silicon, and argon. All possible…
Heavy ions channeling through crystals with multi-GeV kinetic energies can create electron-positron pairs. In the framework of the ion, the energy of virtual photons arising from the periodic crystal potential may exceed the threshold…
We present new calculations of atomic data needed to model autoionizing states of Fe XVI. We compare the state energies, radiative and excitation data with a sample of results from previous literature. We find a large scatter of results,…
The radiative transitions between the $4d^{10}5p^2(^3P_{0,1,2})nl$ and {$4d^{10}5s5p({}^3P_1^o)nl$ autoionizing} states of an indium atom that represent dielectronic satellites of the $4d^{10}5p^2 {}^3P_0 \to 4d^{10}5s5p {}^3P_1$ ($\lambda…
In this paper, energy levels, radiative rates and lifetimes are reported for 11 F-like ions with 12 $\le$ Z $\le$ 23. Up to 198 levels (depending on the ion) have been considered which include 113 of the 2s$^2$2p$^5$, 2s2p$^6$,…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Recently, the $GW$ approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, $GW$ fails to accurately predict shake-up satellite features, which arise…