0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds-Reference-Cited by-同舟云学术

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

Published:2015-10-09 Issue:11 Volume:11 Page:5340-5359
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jacquemin Denis¹²,Duchemin Ivan³⁴,Blase Xavier⁴⁵

Affiliation:

1. Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France

2. Institut Universitaire de France, 103 bd St. Michel, 75005 Paris Cedex 5, France

3. INAC, SP2M/L_Sim, CEA/UJF, Cedex 09, 38054 Grenoble, France

4. Institut NEEL, Univ. Grenoble Alpes, F-38042 Grenoble, France

5. Institut NEEL, CNRS, F-38042 Grenoble, France

Funder

European Research Council

Agence Nationale de la Recherche

Région 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.5b00619

Reference191 articles.

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2. The calculations of excited-state properties with Time-Dependent Density Functional Theory

3. Density-Functional Theory for Time-Dependent Systems

4. Casida, M. E.InTime-Dependent Density-Functional Response Theory for Molecules;Chong, D. P., Ed.; Recent Advances in Density Functional Methods;World Scientific:Singapore, 1995; Vol.1; pp155–192.

5. Geometric derivatives of excitation energies using SCF and DFT

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