1 citations · 2 across the 3 of their papers we have counts for
4 papers
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,…
Toward an affordable density-based measure for the quality of a coupled cluster calculation
Gregory H. Jones, Kaila E. Weflen, Jan M. L. Martin
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 correla…
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…