15 citations · 35 across the 8 of their papers we have counts for
8 papers · 1 filter
Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
Qasim Javed, Harrison Tuckman, Eric Neuscamman
We generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy…
One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory
Conor Bready, Harrison Tuckman, Eric Neuscamman
We derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-bo…
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…
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…
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…
Aufbau Suppressed Coupled Cluster Theory for Electronically Excited States
Harrison Tuckman, Eric Neuscamman
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave func…