Related papers: Basis set convergence of post-CCSD contributions t…
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of…
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
The benzene...ethene and parallel-displaced (PD) benzene...benzene dimers are the most fundamental systems involving p-p stacking interactions. Several high-level ab initio investigations calculated the binding energies of these dimers at…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
Despite the supposed simplicity of double-closed shell nuclei, conventional coupled-channels calculations, that include all of the known collective states of the target and projectile, give a poor fit to the fusion cross section for the…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
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…
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pi^*$, $n \to \pi^*$, double excitation, Rydberg, singlet, doublet, triplet,…
Much of modern condensed matter physics is understood in terms of elementary excitations, or quasiparticles - fundamental quanta of energy and momentum. Various strongly-interacting atomic systems are successfully treated as a collection of…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for vertical excitation energies in molecular systems. By…
The antisymmetrized quasi-cluster model (AQCM) was proposed to describe {\alpha}-cluster and $jj$-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters; $R$ representing…
Colloidal Quantum Dots (CQDs), major building blocks in modern opto-electronic devices, have so far been synthesized with only one emission center where the exciton resides. Recent development of coupled Colloidal Quantum Dots Molecules…
A benchmark study has been carried out on the ground-state potential curve of the hydroxyl anion, OH^{-}, including detailed calibration of both the 1-particle and n-particle basis sets. The CCSD(T) basis set limit overestimates $\omega_e$…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence…