New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.
Nagy and Gyula Samu and Mih \'a ly K \'a llay
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physics.chem-ph 2years
2026 2verdicts
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FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.
citing papers explorer
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A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.
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FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.