Matito
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Related Articles from SNS
Toward an affordable density-based measure for the quality of a coupled cluster calculation
arXiv:2509.04429v4 Announce Type: replace Abstract: We propose two new diagnostics for the degree to which static correlation impacts the quality of a coupled cluster calculation. The first is the change in the Matito static correlation diagnostic $\overline{I_{ND}}$ between CCSD and CCSD(T), $\Delta I_{ND}[\textrm{(T)}]=\overline{I_{ND}}[\textrm{CCSD(T)}]-\overline{I_{ND}}[\textrm{CCSD}]$. The second is the ratio of the same and of the corresponding change in the total correlation...