The Quest for Highly Accurate Excitation Energies: A Computational Perspective
Author:
Affiliation:
1. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, 31062 Toulouse, France
2. Université de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France
Funder
Centre National de la Recherche Scientifique
R?gion des Pays de la Loire
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00014
Reference114 articles.
1. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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3. Combining Wave Function Methods with Density Functional Theory for Excited States
4. The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange
5. Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data
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