The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.
about
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.Kohn-Sham exchange-correlation potentials from second-order reduced density matrices.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.Characterization of multielectron dynamics in molecules: a multiconfiguration time-dependent Hartree-Fock picture.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.
P2860
Q47600427-6DD6433C-C954-479A-8308-D5FBCF546334Q50744583-C33FE051-0BDB-4D30-8B9F-2872C241FD68Q50794251-AD845F7D-77DA-4682-B95F-D7C66A92275CQ51007033-D6BD9EE0-E159-4E97-B891-AF0C152A9EACQ51030456-DF243A7E-4039-4CF3-AB3E-A5D3AE6FD18CQ51035377-0A42C9E1-0C20-4EFD-A545-F4A530C28979Q53127739-3ECFD973-1DC0-46A0-BAC3-DBF903F11F0F
P2860
The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.
description
2013 nî lūn-bûn
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name
The extended Koopmans' theorem ...... tion of ionization potentials.
@en
The extended Koopmans' theorem ...... tion of ionization potentials.
@nl
type
label
The extended Koopmans' theorem ...... tion of ionization potentials.
@en
The extended Koopmans' theorem ...... tion of ionization potentials.
@nl
prefLabel
The extended Koopmans' theorem ...... tion of ionization potentials.
@en
The extended Koopmans' theorem ...... tion of ionization potentials.
@nl
P2860
P356
P1476
The extended Koopmans' theorem ...... ation of ionization potentials
@en
P2093
Uğur Bozkaya
P2860
P304
P356
10.1063/1.4825041
P407
P50
P577
2013-10-01T00:00:00Z