Multireference Approaches for Excited States of Molecules - Aix-Marseille Université Accéder directement au contenu
Article Dans Une Revue Chemical Reviews Année : 2018

Multireference Approaches for Excited States of Molecules

Hans Lischka
  • Fonction : Auteur
  • PersonId : 876143
Adélia J A Aquino
  • Fonction : Auteur
Felix Plasser
Francisco B C Machado
  • Fonction : Auteur
Mario Barbatti

Résumé

Obtaining an understanding of the properties of electronically excited states is a challenging task that becomes increasingly important for numerous applications in Chemistry, Molecular Physics, Molecular Biology, and Materials Science. A substantial impact is exerted by the fascinating progress in time-resolved spectroscopy, which leads to a strongly growing demand for theoretical methods to describe the characteristic features of excited states accurately. Whereas for electronic ground state problems of stable molecules the quantum chemical methodology is now so well developed that informed non-experts can use it efficiently, the situation is entirely different concerning the investigation of excited states. This review is devoted to a specific class of approaches, usually denoted as multireference (MR) methods, the generality of which is needed for solving many spectroscopic or photodynamical problems. However, the understanding and proper application of these MR methods is often found to be difficult due to their complexity and their computational cost. The purpose of this review is to provide an overview of the most important facts about the different theoretical approaches available and to present by means of a collection of characteristic examples useful information, which can guide the reader in performing their own applications.
Fichier principal
Vignette du fichier
p128_Lischka_mr-methods_ChemRev_2018-preprint.pdf (3.6 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01965456 , version 1 (26-12-2018)

Identifiants

Citer

Hans Lischka, Dana Nachtigallova, Adélia J A Aquino, Peter G. Szalay, Felix Plasser, et al.. Multireference Approaches for Excited States of Molecules. Chemical Reviews, 2018, 118 (15), pp.7293-7361. ⟨10.1021/acs.chemrev.8b00244⟩. ⟨hal-01965456⟩
69 Consultations
3223 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More