Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT
about
Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.Theoretical and numerical assessments of spin-flip time-dependent density functional theory.Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.Optimizing conical intersections of solvated molecules: the combined spin-flip density functional theory/effective fragment potential method.On the magnetic circular dichroism of benzene. A density-functional study.Spin-state energies of heme-related models from spin-flip TDDFT calculations.Charge transfer excitations in cofacial fullerene-porphyrin complexes.MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactionsPerformance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energiesPerformance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory
P2860
Q38796688-9BBF2597-3837-45CF-8E8A-0154C786FF22Q39662210-C30899AB-BF1C-4C9D-A56E-CAA9AE2FC67AQ47890267-0FEA94BC-571B-41C4-8977-B18D1E81655AQ48706216-6EED1852-D699-4560-B11C-C815AD0043B3Q50493058-7171E435-18A9-4056-AF41-E5A044B507C8Q50726235-D3246D19-BD18-4A7F-8976-5B66E83CB264Q51123866-55045B8D-5445-4F74-B6F8-2F5F9EA7EF46Q53144151-95B3136F-C792-4684-9BC9-F8490EB5BAECQ57401899-017C6DD8-96BF-4C23-983E-2196541FD031Q57401976-4D6F602E-1360-4E9E-8EE6-ADD08F1158B5Q57401984-E6353EA1-47A2-403A-84CC-D9D9F667AA9C
P2860
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT
description
im Juli 2011 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2011
@uk
name
Density functional study of mu ...... onventional time-dependent DFT
@en
Density functional study of mu ...... onventional time-dependent DFT
@nl
type
label
Density functional study of mu ...... onventional time-dependent DFT
@en
Density functional study of mu ...... onventional time-dependent DFT
@nl
prefLabel
Density functional study of mu ...... onventional time-dependent DFT
@en
Density functional study of mu ...... onventional time-dependent DFT
@nl
P2860
P50
P356
P1476
Density functional study of mu ...... onventional time-dependent DFT
@en
P2093
P2860
P304
P356
10.1063/1.3607312
P407
P577
2011-07-28T00:00:00Z