3 papers
physics.chem-ph2025
Aufbau suppressed coupled cluster as a post-linear-response method
Trine Kay Quady, Harrison Tuckman, Eric Neuscamman
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited…
physics.chem-ph2025
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster
Harrison Tuckman, Eric Neuscamman
Modeling charge transfer well can require treating post-excitation orbital relaxations and handling medium to large molecules in realistic environments. By combining a state-specif…
physics.chem-ph2025
Improving Aufbau Suppressed Coupled Cluster Through Perturbative Analysis
Harrison Tuckman, Ziheng Ma, Eric Neuscamman
Guided by perturbative analysis, we improve the accuracy of Aufbau suppressed coupled cluster theory in simple single excitations, multi-configurational single excitations, and cha…