Benchmarking the performance of time-dependent density functional methods

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory

(2010) Jürgen Plötner et al.   Journal of Chemical Theory and Computation

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules

(2010) Ciro A. Guido et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations

(2010) Ganglong Cui et al.   MOLECULAR PHYSICS

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

(2010) Austin D. Dwyer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of the ωB97 family for excited-state calculations

(2010) Denis Jacquemin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Excited state surfaces in density functional theory: A new twist on an old problem

(2009) Paul Wiggins et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

TD-DFT benchmark for indigoïd dyes

(2009) Eric A. Perpète et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling

(2009) Michael J.G. Peach et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TDDFT diagnostic testing and functional assessment for triazene chromophores

(2009) Michael J. G. Peach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Performance of a nonempirical meta–generalized gradient approximation density functional for excitation energies

(2008) Jianmin Tao et al.   JOURNAL OF CHEMICAL PHYSICS

Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster–configuration interaction method

(2008) Ryoichi Fukuda et al.   JOURNAL OF CHEMICAL PHYSICS

Excited states of the water molecule: Analysis of the valence and Rydberg character

(2008) Mercedes Rubio et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

(2008) Anastassia Sorkin et al.   Journal of Chemical Theory and Computation

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

On the nature of the π → π* ionic excited states: The V state of ethene as a prototype

(2008) Celestino Angeli   JOURNAL OF COMPUTATIONAL CHEMISTRY

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation