Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding.
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DOI: 10.1021/acs.jctc.0c01221
Abstract: Fragment embedding has been widely used to circumvent the high computational scaling of using accurate electron correlation methods to describe the electronic ground states of molecules and materials. However, similar applications that utilize fragment embedding… read more here.
Keywords: full valence; fragment embedding; energies full; bootstrap embedding ... See more keywords