Open-shell CCSDTQ implementation reveals rapid convergence of (Q)Λ corrections and identifies a combined CCSDTQ(5)Λ-CCSDT(Q)Λ correction as most efficient, with good agreement for ozone electron affinity.
Tajti , author P
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FNO-CCSDTQ(5)Λ with NO cutoffs of 0.0025 or 0.001, plus naive extrapolation from {0.005, 0.0025}, offers a practical low-cost route to quintuple excitation contributions in thermochemistry.
New diagnostics ΔI_ND[(T)] and r_I[(T)] based on Matito's I_ND measure predict the importance of post-CCSD(T) correlation effects.
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
Open-shell CCSDTQ implementation reveals rapid convergence of (Q)Λ corrections and identifies a combined CCSDTQ(5)Λ-CCSDT(Q)Λ correction as most efficient, with 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-CCSDTQ(5)Λ with NO cutoffs of 0.0025 or 0.001, plus naive extrapolation from {0.005, 0.0025}, offers a practical low-cost route to quintuple excitation contributions in thermochemistry.
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Toward an affordable density-based measure for the quality of a coupled cluster calculation
New diagnostics ΔI_ND[(T)] and r_I[(T)] based on Matito's I_ND measure predict the importance of post-CCSD(T) correlation effects.