Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.
about
Regularized orbital-optimized second-order perturbation theory.Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.Theoretical approaches for treating non-valence correlation-bound anions.Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal.Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.Speeding up local correlation methods: System-inherent domains.Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory.The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 method.Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix.Thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene: formation of substituted 3-methylene-(1,4)-pentadienes.Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.Orbital-optimized density cumulant functional theory.A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.
P2860
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P2860
Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
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2011年學術文章
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2011年學術文章
@zh-hant
name
Quadratically convergent algor ...... r-Plesset perturbation theory.
@en
Quadratically convergent algor ...... r-Plesset perturbation theory.
@nl
type
label
Quadratically convergent algor ...... r-Plesset perturbation theory.
@en
Quadratically convergent algor ...... r-Plesset perturbation theory.
@nl
prefLabel
Quadratically convergent algor ...... r-Plesset perturbation theory.
@en
Quadratically convergent algor ...... r-Plesset perturbation theory.
@nl
P2093
P2860
P356
P1476
Quadratically convergent algor ...... er-Plesset perturbation theory
@en
P2093
Henry F Schaefer
Justin M Turney
Yukio Yamaguchi
P2860
P304
P356
10.1063/1.3631129
P407
P577
2011-09-01T00:00:00Z