ReviewThe journal of physical chemistry letters2025
Generalized Coupled Cluster Theory for Ground and Excited State Intersections.
Review in The journal of physical chemistry letters, 2025. 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.
- Convex Hartree-Fock theory for modeling ground state conical intersections.Communications chemistry · 2026Article
- SpinAdaptedSecondQuantization.jl 1.0─A Simple and Pedagogical Approach to Symbolic Quantum Chemistry.The journal of physical chemistry. A · 2025Article
- Similarity Constrained CC2: Toward Efficient Coupled Cluster Nonadiabatic Dynamics among Excited States.Journal of chemical theory and computation · 2025Article
- Determining Minimum Energy Conical Intersections by Enveloping the Seam: Exploring Ground and Excited State Intersections in Coupled Cluster Theory.The journal of physical chemistry letters · 2025Article
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Authors and funding
4 authors.
Funding
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Abstract
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic structure model, particularly in nonadiabatic dynamics. Recently, the intersection problem among the excited states was fully characterized and resolved. However, intersections with the ground state remain an open challenge, and addressing this problem is our objective here. We present a generalized coupled cluster framework that correctly accounts for the geometric phase effect and avoids bifurcations of the solutions to the ground state equations. Several applications are presented that demonstrate the correct description of ground state conical intersections. We also propose how the framework can be used for other electronic-structure methods.
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