ArticleJournal of chemical theory and computation2024
State-Specific Coupled-Cluster Methods for Excited States.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Leveraging Configuration Interaction Singles for Qualitative Descriptions of Ground and Excited States: State-Averaging, Linear-Response, and Spin-Projection.Journal of chemical theory and computation · 2026Article
- Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States.Journal of chemical theory and computation · 2025Article
- Accurate and efficient prediction of double excitation energies using the particle-particle random phase approximation.The Journal of chemical physics · 2025Article
- Calculation of Some Low-Lying Electronic Excitations of Barium Monofluoride Using the Equation of Motion (EOM)-CC3 Method with an Effective Core Potential Approach.Molecules (Basel, Switzerland) · 2024Article
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Authors and funding
5 authors.
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Abstract
We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants. This methodology is particularly efficient when dealing with doubly excited states, a domain in which the standard equation-of-motion CCSD (EOM-CCSD) formalism falls short. Our goal here to evaluate the effectiveness of ΔCCSD when applied to other types of excited states, comparing its consistency and accuracy with EOM-CCSD. To this end, we report a benchmark on excitation energies computed with the ΔCCSD and EOM-CCSD methods for a set of molecular excited-state energies that encompasses not only doubly excited states but also doublet-doublet transitions and (singlet and triplet) singly excited states of closed-shell systems. In the latter case, we rely on a minimalist version of multireference CC known as the two-determinant CCSD method to compute the excited states. Our data set, consisting of 276 excited states stemming from the quest database [Véril et al.,
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