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physics.chem-ph2025★ 1 cited
Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian
Alberto Barlini, Andrea Bianchi, Jan Haakon Melka-Trabski +2
In this work, we present the analytical derivation and implementation of the quantum electrodynamics Hartree-Fock Hessian. We investigate how electronic strong coupling influences…
physics.chem-ph2025
Excitation Energies from the Entanglement Coupled Cluster Model for Doublets
Sarai Dery Folkestad, Kristine Lauvstad Kruken, Henrik Koch
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach repre…