Understanding Density-Driven Errors for Reaction Barrier Heights.
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DOI: 10.1021/acs.jctc.2c00953
Abstract: Delocalization errors, such as charge-transfer and some self-interaction errors, plague computationally efficient and otherwise accurate density functional approximations (DFAs). Evaluating a semilocal DFA non-self-consistently on the Hartree-Fock (HF) density is often recommended as a computationally… read more here.
Keywords: driven errors; density; barrier heights; density driven ... See more keywords