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• W4310259710 abstract "We propose here a DFT-based diagnostic for static correlation %TAEX[TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies for a given HF density are. This and %TAEcorr[TPSS] are two cost-effective a priori estimates for the adequacy of the importance of static correlation. %TAEX[TPSS@HF - HF] contains nearly the same information as the earlier A diagnostic, but may be more intuitive to understand. Principal component and variable clustering analysis of a large number of static correlation diagnostics reveals much of the variation is explained by just two components, and almost all of it by four; these are blocked by four variable clusters (single excitations; correlation entropy; double excitations; pragmatic energetics)." @default.
• W4310259710 created "2022-11-30" @default.
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• W4310259710 date "2022-01-01" @default.
• W4310259710 modified "2023-09-26" @default.
• W4310259710 title "An exchange-based diagnostic for static correlation" @default.
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• W4310259710 doi "https://doi.org/10.1063/5.0119280" @default.
• W4310259710 hasPublicationYear "2022" @default.
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