Thermal Fluctuations in Conjugation and their Effect on Calculated Excitation Energies: A Case Study on the Astaxanthin Carotenoid-Reference-Cited by-同舟云学术

Thermal Fluctuations in Conjugation and their Effect on Calculated Excitation Energies: A Case Study on the Astaxanthin Carotenoid

Published:2021-10-22 Issue:1 Volume:6 Page:
ISSN:2367-0932
Container-title:ChemPhotoChem
language:en
Short-container-title:ChemPhotoChem

Author:

Wang Jun¹^ORCID,Durbeej Bo²^ORCID

Affiliation:

1. Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials Jiangsu Engineering Laboratory for Environment Functional Materials School of Chemistry and Chemical Engineering Huaiyin Normal University No. 111 West Changjiang Road 223300 Huaian Jiangsu Province China

2. Division of Theoretical Chemistry IFM Linköping University 581 83 Linköping Sweden

Funder

Vetenskapsrådet

Carl Tryggers Stiftelse för Vetenskaplig Forskning

Publisher

Wiley

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Analytical Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/cptc.202100178

Reference112 articles.

1. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

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

3. Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

4. Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

5. Assessing Excited State Methods by Adiabatic Excitation Energies

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