Cover Image

Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Greiner, Jonas, Gauss, Jürgen, Eriksen, Janus J.
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

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
by: Greiner, Jonas, et al.
Published: (2024)

The Direct-Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods in Case of Non-Abelian Point Groups
by: Hellmann, Malte, et al.
Published: (2026)

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
by: Greiner, Jonas, et al.
Published: (2024)

Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
by: Schaltz, Kasper F., et al.
Published: (2026)

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
by: Greiner, Jonas, et al.
Published: (2025)

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)

Transferability of Atom-Based Neural Networks
by: Kjeldal, Frederik Ø., et al.
Published: (2024)

Atomic Decompositions of Periodic Electronic-Structure Simulations
by: Zamok, Luna, et al.
Published: (2024)

Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
by: Burger, Sophia, et al.
Published: (2024)

NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
by: Burger, Sophia, et al.
Published: (2021)

Markov State Model for the forced unfolding of a small peptide
by: Oestereich, Marco, et al.
Published: (2026)

Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
by: Uhlířová, Tereza, et al.
Published: (2024)

Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
by: Malbon, Christopher L., et al.
Published: (2025)

On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
by: Ireland, Robbie T., et al.
Published: (2024)

Electronic Structure Theory with Molecular Point Group Symmetries on Quantum Annealers
by: Desroches, Joseph, et al.
Published: (2025)

Machine Learning-Based Enhancements of Empirical Energy Functions: Structure, Dynamics and Spectroscopy of Modified Benzenes
by: Chaton, Kham Lek, et al.
Published: (2024)

The vDZP Basis Set Is Effective For Many Density Functionals
by: Wagen, Corin C., et al.
Published: (2024)

A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
by: Szczuczko, Lena, et al.
Published: (2026)

Hamiltonian-Informed Point Group Symmetry-Respecting Ansatz for Variational Quantum Eigensolver
by: He, Runhong, et al.
Published: (2025)

Exploiting the Variational Quantum Eigensolver for Determining Ground State Energy of Protocatechuic Acid
by: de Jesus, Gleydson Fernandes, et al.
Published: (2024)

Reference Energies for Valence Ionizations and Satellite Transitions
by: Marie, Antoine, et al.
Published: (2024)

Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
by: Monino, Enzo, et al.
Published: (2026)

Explicitly Correlated Gaussian Basis Approach to Periodic Systems
by: Varga, Kalman
Published: (2026)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
by: Surjuse, Kshitijkumar A., et al.
Published: (2025)

Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
by: Hatch, Jeffrey P, et al.
Published: (2024)

Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
by: Chamoli, Somesh, et al.
Published: (2026)

The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity
by: Laqua, Henryk, et al.
Published: (2025)

A Mountaineering Strategy to Excited States: Accurate Vertical Transition Energies and Benchmarks for Substituted Benzenes
by: Loos, Pierre-François, et al.
Published: (2024)

Quantum Simulations of Chemistry in First Quantization with any Basis Set
by: Georges, Timothy N., et al.
Published: (2024)

Valence photoelectron spectra of thiouracils in the gas phase
by: Mayer, Dennis, et al.
Published: (2025)

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

Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
by: Jiang, Andy, et al.
Published: (2022)

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)

Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
by: Banerjee, Samragni, et al.
Published: (2025)

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
by: Pu, Zhichen, et al.
Published: (2025)

TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
by: Fan, Cheng, et al.
Published: (2026)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
by: Kirsch, Till, et al.
Published: (2021)

Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
by: Majumder, Rajat, et al.
Published: (2024)

Modelling Intermediate-Current Transitions in Asymmetric-Valence Binary Electrolytes
by: Ryan, Georgina C., et al.
Published: (2026)

Quantifying Local Point-Group-Symmetry Order in Complex Particle Systems
by: Fijan, Domagoj, et al.
Published: (2025)