Cover Image

Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Mazza, Francesco, Trinari, Marco, Sepali, Chiara, Cappelli, Chiara
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
by: Sepali, Chiara, et al.
Published: (2024)

DMRG/FQ: a Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges
by: Rinaldi, Matteo, et al.
Published: (2026)

Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
by: Sepali, Chiara, et al.
Published: (2025)

Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
by: Dinvay, Evgueni, et al.
Published: (2025)

Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
by: Sodomaco, Sveva, et al.
Published: (2025)

Analytic Model Reveals Local Molecular Polarizability Changes Induced by Collective Strong Coupling in Optical Cavities
by: Horak, Jacob, et al.
Published: (2024)

Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
by: Matthews, Devin A.
Published: (2020)

Molecular Polarizability under Vibrational Strong Coupling
by: Schnappinger, Thomas, et al.
Published: (2025)

Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
by: Liang, Qiujiang, et al.
Published: (2024)

Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
by: Tölle, Johannes, et al.
Published: (2025)

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

Multiconfigurational short-range on-top pair-density functional theory
by: Jørgensen, Frederik Kamper, et al.
Published: (2024)

Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz
by: Shi, Zhecun, et al.
Published: (2025)

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Self-consistent Quantum Linear Response with a Polarizable Embedding environment
by: Reinholdt, Peter, et al.
Published: (2024)

Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
by: Vuong, Hung T., et al.
Published: (2025)

Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
by: Hapka, Michał, et al.
Published: (2026)

Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics
by: Illobre, Pablo Grobas, et al.
Published: (2024)

Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
by: Nagy, Dániel, et al.
Published: (2024)

Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections
by: Tsuchimochi, Takashi
Published: (2026)

Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
by: Behjou, Saman, et al.
Published: (2026)

The Q-AMOEBA (CF) Polarizable Potential
by: Mauger, Nastasia, et al.
Published: (2025)

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
by: Fouda, Adam E. A., et al.
Published: (2025)

Static Electric Dipole Polarizability and Hyperpolarizability Tensors from Mean-Field Cavity Quantum Electrodynamics Approaches
by: DePrince III, A. Eugene, et al.
Published: (2025)

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

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)

Thermodynamically Consistent Incorporation of the Langmuir Adsorption Model into Compressible Fluctuating Hydrodynamics
by: Jung, Hyun Tae, et al.
Published: (2025)

Analytical Representation for the Electronic Contribution of the Nuclear Schiff Interaction Hamiltonian
by: Toda, Satoshi, et al.
Published: (2026)

Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles and Doubles Method and Benchmark Calculations
by: Zhang, Yu, et al.
Published: (2025)

State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)
by: Larsson, Ernst Dennis Lægteskov Binau, et al.
Published: (2026)

The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
by: Bondanza, Mattia, et al.
Published: (2024)

Preferred Basis in Coupled Electron-Nuclear Dynamics
by: Bang, Junhyeok
Published: (2025)

Magnetization and Polarization of Coupled Nuclear Spin Ensembles
by: Barskiy, Danila A., et al.
Published: (2023)

Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
by: Prinsen, E. H., et al.
Published: (2025)

A Complete Active Space Self-Consistent Field approach for molecules in QED environments
by: Alessandro, Riccardo, et al.
Published: (2025)

Time-dependent ab__initio molecular-orbital decomposition for high-harmonic generation spectroscopy
by: Marchetta, Marco, et al.
Published: (2025)

Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements
by: Kim, Lukas, et al.
Published: (2024)

Quantitative Theory for Critical Conditions of Like-Charge Attraction Between Polarizable Spheres
by: Duan, Yanyu, et al.
Published: (2025)

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule
by: Zhang, Zhao-Han, et al.
Published: (2025)

Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
by: Merkel, Konrad, et al.
Published: (2025)