Approximate treatment of higher excitations in coupled-cluster theory.
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W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictionsToward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structuresExtensions and applications of the A24 data set of accurate interaction energies.A monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations.Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search.State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties.Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials.A global potential energy surface and dipole moment surface for silane.State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.Coupled-cluster calculations of C(2)H(2)Si and CNHSi structural isomers.Divide-and-Conquer Hartree-Fock Calculations on Proteins.1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure.Accurate benchmark calculations on the gas-phase basicities of small molecules.A hierarchy of homodesmotic reactions for thermochemistry.The problematic C2H4+F2 reaction barrier.A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction.Explicitly correlated composite thermochemistry of transition metal species.Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations.Characterization of the HSiN_HNSi system in its electronic ground state.Enthalpy of formation and anharmonic force field of diacetylene.Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations.The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.Radicals derived from acetaldehyde and vinyl alcohol.Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions.Energetics and transition-state dynamics of the F + HOCH3 → HF + OCH3 reaction.Exploring mechanisms of a tropospheric archetype: CH3O2 + NO.Establishment of the C(2)H(5)+O(2) reaction mechanism: a combustion archetype.Improving upon CCSD(T): LambdaCCSD(T). I. Potential energy surfaces.The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species.Nearly degenerate isomers of C(BH)2: cumulene, carbene, or carbone?The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations.The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).Potential energy surfaces for O + O2 collisions.Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts.Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method.
P2860
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P2860
Approximate treatment of higher excitations in coupled-cluster theory.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Approximate treatment of higher excitations in coupled-cluster theory.
@en
Approximate treatment of higher excitations in coupled-cluster theory.
@nl
type
label
Approximate treatment of higher excitations in coupled-cluster theory.
@en
Approximate treatment of higher excitations in coupled-cluster theory.
@nl
prefLabel
Approximate treatment of higher excitations in coupled-cluster theory.
@en
Approximate treatment of higher excitations in coupled-cluster theory.
@nl
P2860
P356
P1476
Approximate treatment of higher excitations in coupled-cluster theory
@en
P2093
Jürgen Gauss
P2860
P304
P356
10.1063/1.2121589
P407
P577
2005-12-01T00:00:00Z