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Published in 2021 at "Journal of chemical theory and computation"
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…
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Keywords:
full valence;
fragment embedding;
energies full;
bootstrap embedding ... See more keywords