Self-consistent field calculations of excited states using the maximum overlap method (MOM).
about
Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensityImaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source.Comparison of the performance of exact-exchange-based density functional methods.Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.Isomer-specific vibronic structure of the 9-, 1-, and 2-anthracenyl radicals via slow photoelectron velocity-map imaging.Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy.Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy.Progress and challenges in the calculation of electronic excited states.Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes.Ultrafast isomerization in acetylene dication after carbon K-shell ionization.Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window.Interaction of the NO 3pπ Rydberg state with Ar: potential energy surfaces and spectroscopy.Slow photoelectron velocity-map imaging spectroscopy of the C9H7 (indenyl) and C13H9 (fluorenyl) anions.Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar van der Waals complexes?Vibronic structure of VO2 probed by slow photoelectron velocity-map imaging spectroscopy.Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy.Non-orthogonal configuration interaction for the calculation of multielectron excited states.Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions.Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction.Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules.4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction.Slow photoelectron velocity-map imaging of cold tert-butyl peroxide.On orthogonality constrained multiple core-hole states and optimized effective potential method.σ-SCF: A direct energy-targeting method to mean-field excited states.Extended Møller-Plesset perturbation theory for dynamical and static correlations.Modelling excited states of weakly bound complexes with density functional theory.How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene-Containing Oligoacenes: A Combined Experimental and Theoretical Investigation.Communication: Hartree-Fock description of excited states of H₂.Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach.Description of electronic excited states using electron correlation operator.Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD).On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.Constricted variational density functional theory for spatially clearly separated charge-transfer excitations.Investigating tunnel and above-barrier ionization using complex-scaled coupled-cluster theory.Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates.
P2860
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P2860
Self-consistent field calculations of excited states using the maximum overlap method (MOM).
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Self-consistent field calculat ...... maximum overlap method (MOM).
@en
Self-consistent field calculations of excited states using the maximum overlap method
@nl
type
label
Self-consistent field calculat ...... maximum overlap method (MOM).
@en
Self-consistent field calculations of excited states using the maximum overlap method
@nl
prefLabel
Self-consistent field calculat ...... maximum overlap method (MOM).
@en
Self-consistent field calculations of excited states using the maximum overlap method
@nl
P356
P1476
Self-consistent field calculat ...... e maximum overlap method (MOM)
@en
P2093
Andrew T B Gilbert
P304
13164-13171
P356
10.1021/JP801738F
P407
P577
2008-12-01T00:00:00Z