Blar i ODA Open Digital Archive på forfatter "Kvaal, Simen"
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The S-diagnostic - an a posteriori error assessment for single-reference coupled-cluster methods
Faulstich, Fabian M.; Kristiansen, Håkon Emil; Csirik, Mihaly Andras; Kvaal, Simen; Pedersen, Thomas Bondo; Laestadius, Andre (Peer reviewed; Journal article, 2023)We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the S-diagnostic. We provide a derivation of the S-diagnostic that is rooted in the mathematical analysis of ...