Accuracy of TD-DFT Geometries: A Fresh Look-Reference-Cited by-同舟云学术

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Accuracy of TD-DFT Geometries: A Fresh Look

Published:2018-06-08 Issue:7 Volume:14 Page:3715-3727
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Brémond Eric¹^ORCID,Savarese Marika²^ORCID,Adamo Carlo³^ORCID,Jacquemin Denis⁴^ORCID

Affiliation:

1. Sorbonne Paris Cité, ITODYS, UMR CNRS 7086, Université Paris Diderot, 15 rue Jean-Antoine de Baı̈f, F-75013 Paris, France

2. D3 Compunet, Istituto Italiano di Tecnologia via Morego, 30 16163 Genova, Italy

3. Chimie ParisTech, CNRS, Institut de Recherche de Chimie Paris, PSL Research University, 11 rue Pierre et Marie Curie, F-75005 Paris, France

4. Laboratoire CEISAM, UMR CNRS 6230, Université de Nantes, 2 rue de la Houssinière, BP 92208, 44322 Cedex 3 Nantes, France

Funder

R?gion Pays de la Loire

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00311

Reference152 articles.

1. Time-Dependent Density-Functional Theory

2. Progress in Time-Dependent Density-Functional Theory

3. Computational Molecular Electronic Spectroscopy with TD-DFT

4. The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

5. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

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