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physics.chem-ph2026★ 1 cited
FNO-CCSDTQ(5) as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
Gregory H. Jones, Aditya Barman, Margarita Shepelenko +1
Contributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry,…
physics.chem-ph2026★ 4 cited
Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
Aditya Barman, Gregory H. Jones, Kaila E. Weflen +2
We consider the thermochemical impact of post-CCSD(T) contributions to the total atomization energy (TAE, the sum of all bond energies) of first- and second-row molecules, and spec…