General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.
about
Effective fragment potential method in Q-CHEM: a guide for users and developers.Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy.Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals.Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules.Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods.Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method.Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials.Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label.Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives.How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene-Containing Oligoacenes: A Combined Experimental and Theoretical Investigation.Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method.Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks.Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Optimizing minimum free-energy crossing points in solution: linear-response free energy/spin-flip density functional theory approach.Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.
P2860
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P2860
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.
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-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
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2012年學術文章
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name
General formulation of spin-fl ...... mplementation, and benchmarks.
@en
General formulation of spin-fl ...... mplementation, and benchmarks.
@nl
type
label
General formulation of spin-fl ...... mplementation, and benchmarks.
@en
General formulation of spin-fl ...... mplementation, and benchmarks.
@nl
prefLabel
General formulation of spin-fl ...... mplementation, and benchmarks.
@en
General formulation of spin-fl ...... mplementation, and benchmarks.
@nl
P2860
P356
P1476
General formulation of spin-fl ...... mplementation, and benchmarks.
@en
P2093
Yves A Bernard
P2860
P304
P356
10.1063/1.4714499
P407
P577
2012-05-01T00:00:00Z