Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
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The Dalton quantum chemistry program systemQuantum chemical study of the autoxidation of ascorbate.Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions.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.Universal perturbative explicitly correlated basis set incompleteness correction.Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field.Rotational spectroscopy meets theory.Explicitly correlated atomic orbital basis second order Møller-Plesset theory.Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach.Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene.Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory.The aromatic character of [10]annulenes and dicupra[10]annulenes from current density calculations.Explicitly correlated coupled-cluster theory with Brueckner orbitals.Explicitly correlated ring-coupled-cluster-doubles theory.New accurate benchmark energies for large water clusters: DFT is better than expected.An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition.Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.Automated incremental scheme for explicitly correlated methods.Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models.Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached states.Communications: Explicitly correlated equation-of-motion coupled cluster method for ionized states.Explicitly correlated connected triple excitations in coupled-cluster theory.Higher-order explicitly correlated coupled-cluster methods.Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition errorTheoretische Chemie 2009Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculationsNarrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systemsExplicitly correlated combined coupled-cluster and perturbation methodsIdentification of the dimethylamine-trimethylamine complex in the gas phaseExplicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 methodXH-stretching overtone transitions calculated using explicitly correlated coupled cluster methodsExplicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes
P2860
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P2860
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@ast
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@en
type
label
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@ast
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@en
prefLabel
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@ast
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@en
P2093
P2860
P356
P1476
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.
@en
P2093
Christian Neiss
Christof Hättig
David P Tew
Wim Klopper
P2860
P304
P356
10.1039/B617230J
P407
P577
2007-02-21T00:00:00Z