A multiconfigurational hybrid density-functional theory.

A multiconfigurational hybrid density-functional theory.

Item
http://www.wikidata.org/entity/Q54329591
Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces.DFT/MRCI Hamiltonian for odd and even numbers of electrons.Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.A cumulant functional for static and dynamic correlation.Structure, energy, vibrational spectrum, and Bader's analysis of π···H hydrogen bonds and H(-δ)···H(+δ) dihydrogen bonds.Communication: the description of strong correlation within self-consistent Green's function second-order perturbation theory.
P2860

A multiconfigurational hybrid density-functional theory.

Item
http://www.wikidata.org/entity/Q54329591
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
A multiconfigurational hybrid density-functional theory.
@en
A multiconfigurational hybrid density-functional theory.
@nl
type
label
A multiconfigurational hybrid density-functional theory.
@en
A multiconfigurational hybrid density-functional theory.
@nl
prefLabel
A multiconfigurational hybrid density-functional theory.
@en
A multiconfigurational hybrid density-functional theory.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P818
P356
P1433
P1476
A multiconfigurational hybrid density-functional theory.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P818