Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments
Author:
Affiliation:
1. Université de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France
2. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, 31400 Toulouse, France
Funder
H2020 European Research Council
R?gion des 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.0c01228
Reference134 articles.
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3. The calculations of excited-state properties with Time-Dependent Density Functional Theory
4. TD-DFT benchmarks: A review
5. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.a.; Serrano-Andres, L.; Pierloot, K.; Merchan, M. Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy; John Wiley & Sons, Inc., 2007; Vol. 93, Chapter 5, pp 219–331.
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