ArticleJournal of chemical theory and computation2025
Cavity Born-Oppenheimer Coupled Cluster Theory: Toward Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently proposed cavity reaction potential (CRP) approach with the Lagrangian formulation of CC theory and derive a self-consistent CRP-CC method at the singles and doubles excitations level (CRP-CCSD). The CRP-CC approach is formally similar to implicit solvation CC models and provides access to the CBO-CC electronic ground state energy minimized in cavity coordinate space on a CC level of theory. A hierarchy of linearization schemes (lCRP-CCSD) similar to canonical CC theory systematically lifts the self-consistent nature of the CRP-CCSD approach and mitigates numerical cost by approximating electron correlation effects in energy minimization. We provide a thorough comparison of CRP-CCSD, lCRP-CCSD, and CRP-Hartee-Fock methods for a cavity-modified Menshutkin reaction, pyridine+CH
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