Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.
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Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.Design of exchange-correlation functionals through the correlation factor approach.Local-hybrid functional based on the correlation length.The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.Counterintuitive electron localisation from density-functional theory with polarisable solvent models.Extreme density-driven delocalization error for a model solvated-electron system.The ionic versus metallic nature of 2D electrides: a density-functional description.Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods.Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.
P2860
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P2860
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.
description
2008 nî lūn-bûn
@nan
2008 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Hartree-Fock orbitals signific ...... semilocal density functionals.
@ast
Hartree-Fock orbitals signific ...... semilocal density functionals.
@en
type
label
Hartree-Fock orbitals signific ...... semilocal density functionals.
@ast
Hartree-Fock orbitals signific ...... semilocal density functionals.
@en
prefLabel
Hartree-Fock orbitals signific ...... semilocal density functionals.
@ast
Hartree-Fock orbitals signific ...... semilocal density functionals.
@en
P2860
P356
P1476
Hartree-Fock orbitals signific ...... semilocal density functionals.
@en
P2093
Benjamin G Janesko
Gustavo E Scuseria
P2860
P304
P356
10.1063/1.2940738
P407
P577
2008-06-01T00:00:00Z