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

Jacquemin, Denis; Wathelet, Valérie; A. Perpète, Éric; Adamo, Carlo

doi:10.1021/ct900298e

Public

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

Published in Journal of Chemical Theory and Computation • Aug 11, 2009

Authors:

Denis Jacquemin

Valérie Wathelet

Éric A. Perpète

Abstract

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a ...

Subject

Hybrid functional

Excited state

Singlet state

Finding related papers...

Discussions

(0)

No comments yet

Be the first to share your thoughts!