2 papers
physics.chem-ph2026
On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C coefficients
Rodrigo A. Mendes, Peter R. Franke, Ajith Perera +1
This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we…
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…