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[hal-03096690] Ground and excited electronic states of AuH2via detachment energies on AuH2− using state-of-the-art relativistic calculations

(06/01/2021)  

[hal-03075075] Higher roots of the Schrodinger equation

(05/01/2021)  

[hal-03074895] What can’t CIPSI do?

(05/01/2021)  

[hal-03065485] Important algorithms for CIPSI

(18/12/2020)  

[hal-03065446] Software development strategy in the TREX Center of Excellence

(04/01/2021)  

[hal-02899709] Ab initio diabatic and adiabatic calculations for francium hydride FrH

(14/12/2020)  

[hal-03031574] Optical spectra of 2D monolayers from time-dependent density functional theory

(09/04/2021)  

[hal-03022988] Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

(17/02/2021)  

[hal-03011529] Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

(30/11/2020)  

[hal-03018539] A Mountaineering Strategy to Excited States: Highly-Accurate Oscillator Strengths and Dipole Moments of Small Molecules

(08/03/2021)  

[hal-03013779] Mass–Metallicity Trends in Transiting Exoplanets from Atmospheric Abundances of H 2 O, Na, and K

(27/11/2020)  

[hal-01945741] Line shapes of the magnesium resonance lines in cool DZ white dwarf atmospheres⋆

(08/12/2020)  

[hal-02907956] Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

(14/06/2021)  

[hal-02922278] The performance of CIPSI on the ground state electronic energy of benzene

(14/06/2021)  

[hal-02958773] Spin polarization as an electronic cooperative effect

(18/05/2021)  

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Keywords

Atrazine Atomic and molecular structure and dynamics Anderson mechanism Contact electron density Pesticide CIPSI Spin-orbit interactions Perturbation theory Chemical Physics Cooperative effect BIOMOLECULAR HOMOCHIRALITY 3315Fm Relativistic corrections Chiral oxorhenium Petascale Car-Parrinello molecular dynamics Brown dwarfs Quantum Chemistry Argile Excited states CP violation Analytic gradient Conditions aux limites périodiques AB-INITIO Dispersion coefficients Configuration interactions 3115ag Chemical concepts Atrazine-cations complexes 3115ae Atomic processes Béryllium Complex plane Calcul ab initio CHEMICAL-SHIFTS Valence bond Molecular properties Circular dichroism Basis sets Charge conjugation symmetry ALGORITHM Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares 3115vj Parallel speedup Parity violation 3115aj Density functional theory Acrolein CP Violation Wave functions Time-dependent density-functional theory Aimantation Single-core optimization Carbon Nanotubes Argon Chiral transition metal complexes Electron electric moment Abiotic degradation AROMATIC-MOLECULES 3470+e Atom Configuration Interaction 3115am Coupled cluster calculations 3115vn Corrélation et relativité Polarizabilities Benzene 3115bw Corrélation électronique Line formation Chimie quantique Azide Anion Quantum Monte Carlo Cluster coupling Clay mineral Contact density Correlation and relativity Relativistic quantum chemistry Charge transfer state Xenon Chemical-Bonds Chiral halogenomethanes Configuration interaction CLUSTERS Range separation Beyond Standard Model Atomic data BENZENE MOLECULE Hyperfine structure Benchmarks Diatomic molecules Large systems Boys AB-INITIO CALCULATION Biodegradation Ab initio calculation Ground states Electron correlation COMPUTATION