Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets. - Wikidata - wikimedia - TriplyDB

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

http://www.wikidata.org/entity/Q36790593

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The Dalton quantum chemistry program system Quantum 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 error Theoretische Chemie 2009 Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations Narrowing 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 systems Explicitly correlated combined coupled-cluster and perturbation methods Identification of the dimethylamine-trimethylamine complex in the gas phase Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

http://www.wikidata.org/entity/Q36790593

description

2007 nî lūn-bûn

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2007年の論文

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2007年論文

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2007年論文

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2007年論文

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2007年論文

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2007年論文

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2007年论文

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2007年论文

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2007年论文

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name

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

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type

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

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prefLabel

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

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Physical Chemistry Chemical Physics

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.

@en

P2093

Christian Neiss

http://www.w3.org/2001/XMLSchema#string

Christof Hättig

http://www.w3.org/2001/XMLSchema#string

David P Tew

http://www.w3.org/2001/XMLSchema#string

Wim Klopper

http://www.w3.org/2001/XMLSchema#string

P2860

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers.

Combined coupled-cluster and many-body perturbation theories.

Approximate treatment of higher excitations in coupled-cluster theory.

Analysis of the errors in explicitly correlated electronic structure theory.

A fifth-order perturbation comparison of electron correlation theories

Molecular Electronic-Structure Theory

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1921-1930

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scholarly article

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10.1039/B617230J

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16

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9

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2007-02-21T00:00:00Z

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17431520

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