ArticleThe journal of physical chemistry. A2025
Occurrence and Impact of Electric-Field-Induced Discontinuities in Correlation Energies from Localized Pair-Natural-Orbital Methods.
Article in The journal of physical chemistry. A, 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 report an investigation of discontinuities in the correlation energy produced by external static electric fields within the local pair-natural-orbital coupled-cluster singles and doubles (LPNO-CCSD) method. Such discontinuities arise as a result of variations in both the dimensions and character of the pairwise virtual-orbital domains resulting from changes in the strength of the field. Using several small-molecule test cases - water, fluoroethylene, hypofluorous acid and
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