Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.
about
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.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 density cumulant functional theory.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.
P2860
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P2860
Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.
description
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name
Analytic energy gradients for ...... r-Plesset perturbation theory.
@en
Analytic energy gradients for ...... r-Plesset perturbation theory.
@nl
type
label
Analytic energy gradients for ...... r-Plesset perturbation theory.
@en
Analytic energy gradients for ...... r-Plesset perturbation theory.
@nl
prefLabel
Analytic energy gradients for ...... r-Plesset perturbation theory.
@en
Analytic energy gradients for ...... r-Plesset perturbation theory.
@nl
P2860
P356
P1476
Analytic energy gradients for ...... er-Plesset perturbation theory
@en
P2093
Uğur Bozkaya
P2860
P304
P356
10.1063/1.4820877
P407
P50
P577
2013-09-01T00:00:00Z