Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.
about
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.Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.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 density cumulant functional theory.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.
P2860
Q46101843-FCE45182-2844-48C5-B573-8A2996F3E16AQ47600427-E0599AD0-8189-4FCD-A954-350F2197E9C3Q47743680-634342DE-580F-4E54-B01D-EE20D9C65049Q50650781-E672FD43-74B3-4537-A4D4-6D083EBC09D1Q50794251-7412652F-4022-4063-A65E-D777F06520C7Q51007033-1BBC738E-7653-4509-B70D-BBC5DA2EA090Q51030456-18D31A37-80CB-4064-9CA4-169937CB7DA6Q51148044-23C93D47-0B87-4571-AA9B-AF720906B2ADQ51593498-8372D5D6-0175-461B-A551-E65F8337B4F1Q53127739-18A389FE-A9BE-4BEB-ADB2-F0DCDCBB3148
P2860
Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.
description
2013 nî lūn-bûn
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2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh-hant
name
Orbital-optimized coupled-elec ...... d hydrogen transfer reactions.
@en
Orbital-optimized coupled-elec ...... d hydrogen transfer reactions.
@nl
type
label
Orbital-optimized coupled-elec ...... d hydrogen transfer reactions.
@en
Orbital-optimized coupled-elec ...... d hydrogen transfer reactions.
@nl
prefLabel
Orbital-optimized coupled-elec ...... d hydrogen transfer reactions.
@en
Orbital-optimized coupled-elec ...... d hydrogen transfer reactions.
@nl
P2860
P356
P1476
Orbital-optimized coupled-elec ...... nd hydrogen transfer reactions
@en
P2093
C David Sherrill
Uğur Bozkaya
P2860
P304
P356
10.1063/1.4816628
P407
P577
2013-08-01T00:00:00Z