How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?
Author:
Affiliation:
1. Division of Theoretical Chemistry, IFMLinköping University Linköping Sweden
2. Institut de Química Computacional i Catàlisi, Facultat de CiènciesUniversitat de Girona Girona Spain
Funder
Linköpings Universitet
Stiftelsen Olle Engkvist Byggmästare
Vetenskapsrådet
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26213
Reference112 articles.
1. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
2. Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene
3. Calculation of 0–0 excitation energies of organic molecules by CIS(D) quantum chemical methods
4. TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
5. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
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