Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules-Reference-Cited by-同舟云学术

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

Published:2009-08-11 Issue:9 Volume:5 Page:2420-2435
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jacquemin Denis¹,Wathelet Valérie¹,Perpète Eric A.¹,Adamo Carlo¹

Affiliation:

1. Groupe de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium, and Ecole Nationale Supérieure de Chimie de Paris, Laboratoire Electrochimie et Chimie Analytique, UMR CNRS-ENSCP no. 7575, 11, rue Pierre et Marie Curie, F-75321 Paris Cedex 05, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct900298e

Reference129 articles.

1. Comparison of the INDO/S and the CNDO/S method for the absorption wavelength calculation of organic dyes

2. An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides

3. Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory

4. Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method

5. Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches

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