3 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…
physics.chem-ph2025
Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
Kaila E. Weflen, Megan R. Bentley, James H. Thorpe +4
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter show…