18 citations · 29 across the 3 of their papers we have counts for
5 papers · 1 filter
Extension of the Active-Orbital-Based and Adaptive CC(;) Approaches to Excited Electronic States: Application to Potential Cuts of Water
Karthik Gururangan, Jun Shen, Piotr Piecuch
We report the first study using active-orbital-based and adaptive CC(;) approaches to describe excited electronic states. These CC(;) methodologies are applied, alongsi…
High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons
J. Emiliano Deustua, Jun Shen, Piotr Piecuch
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC(;) formal…
Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?
Ilias Magoulas, Karthik Gururangan, Piotr Piecuch +2
The short answer to the question in the title is 'no'. We identify classes of truncated configuration interaction (CI) wave functions for which the externally corrected coupled-clu…
Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer
Jurick Lahiri, Mehdi Moemeni, Jessica Kline +9
Two-photon excitation is an attractive means for controlling chemistry in both space and time. Isoenergetic one- and two-photon excitations (OPE and TPE) in non-centrosymmetric mol…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…