Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution-Reference-Cited by-同舟云学术

Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution

Published:2013-04-05 Issue:5 Volume:9 Page:2209-2220
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Guido Ciro A.¹,Knecht Stefan²,Kongsted Jacob²,Mennucci Benedetta³

Affiliation:

1. Laboratoire Structures, Propriétés et Modélisation des Solides (SPMS), CNRS UMR 8580, École Centrale Paris, Grande Voie des Vignes, F-92295 Châtenay-Malabry, France

2. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense M, Denmark

3. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, I-56126 Pisa, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400021c

Reference60 articles.

1. Density-Functional Theory for Time-Dependent Systems

2. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

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

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