Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.

Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.

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http://www.wikidata.org/entity/Q40298241
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.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 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.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.
P2860

Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.

Item
http://www.wikidata.org/entity/Q40298241
description
2013 nî lūn-bûn
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2013年の論文
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2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
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2013年论文
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2013年论文
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name
Assessment of Orbital-Optimize ...... Thermochemistry and Kinetics.
@en
type
label
Assessment of Orbital-Optimize ...... Thermochemistry and Kinetics.
@en
prefLabel
Assessment of Orbital-Optimize ...... Thermochemistry and Kinetics.
@en
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
Assessment of Orbital-Optimize ...... r Thermochemistry and Kinetics
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P5875
P698