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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

 (11/02/2021)  

[hal-03030825] Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

 (03/12/2020)  

[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

 (04/03/2021)  

[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

 (24/11/2020)  

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

 (24/11/2020)  

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Keywords

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