Cover Image

Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Chiang, Nicholas Yiching, Majumder, Rajat, Sokolov, Alexander Yu.
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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)

Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
by: Majumder, Rajat, et al.
Published: (2024)

Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory
by: Gaba, Nicholas P., et al.
Published: (2024)

Multireference Perturbation Theories Based on the Dyall Hamiltonian
by: Sokolov, Alexander Yu.
Published: (2024)

Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory
by: Mazin, Ilia M., et al.
Published: (2023)

Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
by: de Moura, Carlos E. V., et al.
Published: (2024)

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

Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory
by: Ahmed, Abdelrahman M., et al.
Published: (2025)

Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding
by: Serna, James D., et al.
Published: (2024)

Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
by: Himmelsbach, Paula, et al.
Published: (2024)

Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble
by: Zanzuri, Uriel, et al.
Published: (2026)

Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations
by: Stahl, Terrence L., et al.
Published: (2024)

A Direct Diabatic States Construction Method with Consistent Orbitals for Valence and Rydberg States
by: Jin, Jiamin, et al.
Published: (2025)

Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2
by: Zhang, Yueyang, et al.
Published: (2026)

A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
by: Wing, Dahvyd, et al.
Published: (2025)

Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
by: Wang, Zihao, et al.
Published: (2025)

How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling
by: Garzon-Ramirez, Antonio J., et al.
Published: (2026)

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)

Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)

Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
by: Kumar, Alok, et al.
Published: (2026)

Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen Bonding
by: Mehta, Nisha, et al.
Published: (2024)

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

A State-Specific Iterative Decoupling Scheme Based on Perturbation Theory for Low-Energy Electronic States
by: Bindech, Oussama, et al.
Published: (2025)

Spin-Orbit Induced Non-Adiabatic Dynamics: An Exact $Ω$-Representation
by: Brady, Ryan P., et al.
Published: (2026)

Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
by: Chakraborty, Sudipta, et al.
Published: (2026)

Correlation Functions From Tensor Network Influence Functionals: The Case of the Spin-Boson Model
by: Nguyen, Haimi, et al.
Published: (2024)

A Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design
by: Kottmann, Jakob S., et al.
Published: (2023)

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

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)

Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
by: Desmarais, Jacques K., et al.
Published: (2023)

Vibrational Dynamics and Spectroscopy of Water at Porous g-C$_{3}$N$_{4}$ and C$_{2}$N Materials
by: Ojha, Deepak, et al.
Published: (2024)

Combination of the Perturbation Theory with Configuration Interaction Method
by: Kozlov, M. G., et al.
Published: (2022)

Triplet-Pair Character of the $2^1A_g$ Dark State of Polyenes
by: Ichert, Alexandru G., et al.
Published: (2026)

Spin-free Generalised Normal Ordered Coupled Cluster
by: Lee, Nicholas, et al.
Published: (2025)

One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory
by: Zhao, Zijun, et al.
Published: (2026)

First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems
by: Cieśliński, Dominik, et al.
Published: (2025)

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory
by: Bready, Conor, et al.
Published: (2025)

Molecular dynamics simulation with finite electric fields using Perturbed Neural Network Potentials
by: Joll, Kit, et al.
Published: (2024)

Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
by: Hillers-Bendtsen, Andreas Erbs, et al.
Published: (2025)

Comparing Perturbative and Commutator-Rank-Based Truncation Schemes in Unitary Coupled-Cluster Theory
by: Phillips, Justin T., et al.
Published: (2025)