Second-Order Active-Space Embedding Theory.
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DOI: 10.1021/acs.jctc.1c01099
Abstract: Quantum embedding schemes are a promising way to extend multireference computations to large molecules with strong correlation effects localized on a small number of atoms. This work introduces a second-order active-space embedding theory [ASET(2)] which… read more here.
Keywords: active space; order active; embedding theory; second order ... See more keywords