Cover Image

Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of $Λ$

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Spiegel, Maciej, Semidalas, Emmanouil, Martin, Jan M. L., Bentley, Megan R., Stanton, John F.
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
by: Semidalas, Emmanouil, et al.
Published: (2024)

Does basis set superposition error significantly affect post-CCSD(T) corrections?
by: Fishman, Vladimir, et al.
Published: (2024)

W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approaches
by: Semidalas, Emmanouil, et al.
Published: (2023)

Basis set extrapolation from the vanishing counterpoise correction condition
by: Fishman, Vladimir, et al.
Published: (2024)

How `Nonvariational' Are Approximate Coupled Cluster Methods In Practice?
by: Martin, Jan M. L., et al.
Published: (2024)

Transition moments for STEOM-CCSD with core triples
by: Simons, Megan, et al.
Published: (2023)

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
by: Weflen, Kaila E., et al.
Published: (2025)

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
by: Boguslawski, Katharina, et al.
Published: (2026)

Does Basis Set Superposition Error Significantly Affect Post‐CCSD(T) Corrections?
by: Vladimir Fishman, et al.
Published: (2024)

Accelerating CCSD(T) on Graphical Processing Units (GPUs)
by: Fajen, O. Jonathan, et al.
Published: (2025)

Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
by: Semdalas, Emmanouil, et al.
Published: (2023)

On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
by: Lambie, S., et al.
Published: (2024)

Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
by: Barman, Aditya, et al.
Published: (2026)

Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry
by: Zhao, Tingting, et al.
Published: (2024)

Accurate Helium-Benzene Potential: from CCSD(T) to Gaussian Process Regression
by: Akram, Shahzad, et al.
Published: (2026)

Core binding energies of solids with periodic EOM-CCSD
by: Vo, Ethan A., et al.
Published: (2025)

Extending the rotational spectrum of cyclopentadiene towards higher frequencies and vibrational states
by: Bonah, Luis, et al.
Published: (2025)

$Δ$-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
by: Nandi, Apurba, et al.
Published: (2024)

Accurate Tunneling Splittings for Ever-Larger Molecules from Transfer-Learned, CCSD(T) Quality Energy Functions
by: Käser, Silvan, et al.
Published: (2024)

Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
by: Hou, Lin, et al.
Published: (2024)

Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
by: Delgado, Alexis A. A., et al.
Published: (2024)

Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules
by: Boehmke, Alexandra, et al.
Published: (2024)

FNO-CCSDTQ(5)$_Λ$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
by: Jones, Gregory H., et al.
Published: (2026)

A $Δ$-Machine Learning Approach for Force Fields, Illustrated by a CCSD(T) 4-body Correction to the MB-pol Water Potential
by: Qu, Chen, et al.
Published: (2022)

Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2024)

A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
by: Melega, Luca, et al.
Published: (2025)

Chemical bonding in three-membered ring systems
by: Strasser, Nina, et al.
Published: (2024)

A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
by: Barman, Aditya, et al.
Published: (2026)

Spectral profile of ro-vibrational transitions of HCl broadened by He, Ar and SF6: testing the $β$-correction to the Hartmann-Tran profile and the speed dependent (complex) hard collision model
by: Le, T., et al.
Published: (2024)

Schrödinger equation with Pauli-Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bond
by: Sitnitsky, A. E.
Published: (2025)

Nonadiabatic couplings drive ultrafast, mode-selective intramolecular vibrational energy redistribution in flavins
by: Timmer, Daniel, et al.
Published: (2026)

The quantum nature of ubiquitous vibrational features revealed for ethylene glycol
by: Nandi, Apurba, et al.
Published: (2025)

Trotter simulation of vibrational Hamiltonians on a quantum computer
by: Malpathak, Shreyas, et al.
Published: (2025)

Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
by: Chen, Yuzhuo, et al.
Published: (2024)

A generalized valence bond model for the quantum mechanics of bonding in sulfur compounds, a new view of hypervalency
by: Murphy, Robert B., et al.
Published: (2024)

Ro-vibrational Dynamics of the Neon Dimer
by: Blume, D., et al.
Published: (2024)

Linear and nonlinear vibrational excitation driven by molecular polaritons
by: Ying, Wenxiang, et al.
Published: (2026)

Density functional benchmark for quadruple hydrogen bonds
by: Ahmed, Usman, et al.
Published: (2025)

Deeper-band electron contributions to stopping power of silicon for low-energy ions
by: Matias, F., et al.
Published: (2024)

Transferability and interpretability of vibrational normalizing-flow coordinates
by: Vogt, Emil, et al.
Published: (2025)