Cover Image

On the applicability of CCSD(T) for dispersion interactions in large conjugated systems

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Lambie, S., Kats, D., Usyvat, D., Alavi, A.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
by: Lambie, S., et al.
Published: (2025)

Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems
by: Lambie, S., et al.
Published: (2025)

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

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

Orbital optimisation in xTC transcorrelated methods
by: Kats, Daniel, et al.
Published: (2024)

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

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

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

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

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

Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of $Λ$
by: Spiegel, Maciej, et al.
Published: (2023)

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)

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

Two Determinant Distinguishable Cluster
by: Schraivogel, Thomas, et al.
Published: (2024)

Transcorrelated Methods Applied to Second Row Elements
by: Filip, Maria-Andreea, et al.
Published: (2024)

Deterministic Optimisation of Jastrow Factors
by: Filip, Maria-Andreea, et al.
Published: (2025)

Transcorrelated Methods for Multireference Problems
by: Haupt, J. Philip, et al.
Published: (2025)

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)

Transcorrelated Theory with Pseudopotentials
by: Simula, Kristoffer, et al.
Published: (2024)

$Δ$-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)

Tensor Decomposed Distinguishable Cluster. I. Triples Decomposition
by: Rickert, Charlotte, et al.
Published: (2024)

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)

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)

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)

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
by: Panchagnula, K., et al.
Published: (2024)

The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applications
by: Fabian, Marcel David, et al.
Published: (2025)

Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
by: Chalykh, Olga, et al.
Published: (2025)

Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene
by: Rickert, Charlotte, et al.
Published: (2026)

On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
by: Muhli, Heikki, et al.
Published: (2024)

Aperiodic defects in periodic solids
by: Lavroff, Robert H., et al.
Published: (2024)

Transcorrelated Theory for Transition Metal Atoms
by: Simula, Kristoffer, et al.
Published: (2025)

GW with hybrid functionals for large molecular systems
by: Allen, Tucker, et al.
Published: (2024)

Towards polaritonic molecular orbitals for large molecular systems
by: Moutaoukal, Yassir El, et al.
Published: (2024)

A statistical theory of structure in many-particle systems with local interactions
by: Çamkıran, John, et al.
Published: (2026)

X marks the spot: accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
by: Hosseini, Seyed Mohammadreza, et al.
Published: (2024)

Topological advantage for adsorbate chemisorption on conjugated chains
by: Ribeiro, Raphael F., et al.
Published: (2025)

The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
by: Rumson, Adrian F., et al.
Published: (2026)

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
by: Pierce, Karl, et al.
Published: (2020)