Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP-Reference-Cited by-同舟云学术

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP

Published:2015 Issue:29 Volume:17 Page:19306-19314
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Beerepoot Maarten T. P.¹²³⁴⁵,Friese Daniel H.¹²³⁴⁵,List Nanna H.⁶⁷⁸⁹¹⁰,Kongsted Jacob⁶⁷⁸⁹¹⁰,Ruud Kenneth¹²³⁴⁵

Affiliation:

1. Centre for Theoretical and Computational Chemistry

2. Department of Chemistry

3. University of Tromsø—The Arctic University of Norway

4. N-9037 Tromsø

5. Norway

6. Department of Physics

7. Chemistry and Pharmacy

8. University of Southern Denmark

9. DK-5230 Odense M

10. Denmark

Abstract

CC2 two-photon absorption strengths of neutral chromophores overestimate the EOM-CCSD reference only slightly, whereas TDDFT/CAM-B3LYP strengths are significantly underestimated.

Funder

European Research Council

Lundbeckfonden

Villum Fonden

Danish e-Infrastructure Cooperation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP03241E

Reference64 articles.

1. Über Elementarakte mit zwei Quantensprüngen

2. Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments

3. Two-Photon Absorption and the Design of Two-Photon Dyes

4. Design of Organic Molecules with Large Two-Photon Absorption Cross Sections

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