156 citations · 332 across the 11 of their papers we have counts for
11 papers
Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
Jun Shen, Karthik Gururangan, Piotr Piecuch
The double electron attachment (DEA) and double ionization potential (DIP) equation-of-motion coupled-cluster (EOMCC) methods including up to 4-particle-2-hole (4-2) and 4-ho…
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…
The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(;) Study
Swati S. Priyadarsini, Karthik Gururangan, Jun Shen +1
An accurate determination of singlet-triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical…
Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals
Arnab Chakraborty, Stephen H. Yuwono, J. Emiliano Deustua +2
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and t…
Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters
Ilias Magoulas, Jun Shen, Piotr Piecuch
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while tradition…
High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction
Karthik Gururangan, J. Emiliano Deustua, Jun Shen +1
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2…
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…
Photoluminescence and photochemistry of the defect in hexagonal boron nitride
Jeffrey R. Reimers, Jun Shen, Mehran Kianinia +4
Extensive photochemical and spectroscopic properties of the defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with rec…