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[hal-02503507] A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals  (5/14/20)   Moins
Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{15} (2019) 1939--1956, and \textit{ibid.}~\textbf{16} (2020) 1711--1741), we provide, in the present contribution, ultra-accurate vertical excitation energies for a series of "exotic" closed-shell molecules containing F, Cl, P, and Si atoms and small radicals, such as CON and its variants, that were not considered to date in such investigations. This represents a total of 81 high-quality transitions obtained with a series of diffuse-containing basis sets of various sizes. For the exotic compounds, these transitions are used to perform benchmarks with a vast array of lower-level models, i.e. CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made with literature data. For the open-shell compounds, we have compared the performances of both the unrestricted and restricted open-shell CCSD and CC3 formalisms.

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