ArticlePhysical chemistry chemical physics : PCCP2024
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions.
Article in Physical chemistry chemical physics : PCCP, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory.Journal of computational chemistry · 2026Article
- A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds.Physical chemistry chemical physics : PCCP · 2025Article
- From Fragile to Firm: Reinforcement of Excess Electron Binding in Dipole-Bound Anions through Sigma-Hole and Hydrogen-Bond Interactions.The journal of physical chemistry. A · 2025Article
- Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets.Physical chemistry chemical physics : PCCP · 2024Article
- Reference Energies for Valence Ionizations and Satellite Transitions.Journal of chemical theory and computation · 2024Article
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3 authors.
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Abstract
We investigate the capability of several variants of the second-order approximate coupled-cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound, and correlation-bound molecular anions. The binding energy of anions formed by electron attachment to closed-shell molecules is computed using the electron attachment variant of CC2 (EA-CC2), whereas anions with a closed-shell ground state are treated with the standard CC2 method that preserves the number of particles. We find that EA-CC2 captures the binding energies of dipole-bound radical anions quite well, whereas results for other types of non-valence anions are less reliable. We also test the performance of semi-empirical spin-scaling factors for all types of non-valence anions and observe that the spin-scaled CC2 variants generally do not provide more accurate binding energies for dipole-bound anions, while the binding energies of quadrupole-bound and correlation-bound anions are improved. As exemplary applications of EA-CC2, we investigate the dipole-bound anions of the steroids cortisol, progesterone, and testosterone. In addition, we characterize electron attachment to
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