Linear-Scaling Systematic Molecular Fragmentation Approach for Perturbation Theory and Coupled-Cluster Methods
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DOI: 10.1021/acs.jctc.2c00587
Abstract: The coupled-cluster (CC) singles and doubles with perturbative triples [CCSD(T)] method is frequently referred to as the “gold standard” of modern computational chemistry. However, the high computational cost of CCSD(T) [O(N7)], where N is the… read more here.
Keywords: linear scaling; fragmentation; lssmf ccsd; coupled cluster ... See more keywords