Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors-Reference-Cited by-同舟云学术

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Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors

Published:2017-09-27 Issue:40 Volume:121 Page:7543-7549
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Savarese Marika¹^ORCID,Guido Ciro Achille²,Brémond Eric¹^ORCID,Ciofini Ilaria³^ORCID,Adamo Carlo³^ORCID

Affiliation:

1. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa, Italy

2. Laboratoire CEISAM−UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, 44322 Nantes Cedex 3, France

3. Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris, F-75005 Paris, France

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b07080

Reference58 articles.

1. Density-Functional Theory for Time-Dependent Systems

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

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

4. Benchmarking the performance of time-dependent density functional methods

5. Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution

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