4 citations · 5 across the 3 of their papers we have counts for
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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,…
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
Aditya Barman, Gregory H. Jones, Jan M. L. Martin
We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4…
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…