DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks.
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DOI: 10.1021/acs.jctc.2c01033
Abstract: When a many-body wave function of a system cannot be captured by a single determinant, high-level multireference (MR) methods are required to properly explain its electronic structure. MR diagnostics to estimate the magnitude of such… read more here.
Keywords: dft based; organic frameworks; metal organic; solid state ... See more keywords