Quantification of the Ionic Character of Multiconfigurational Wave Functions: The <i>Q</i><sub>a</sub><sup>t</sup> Diagnostic-Reference-Cited by-同舟云学术

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Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Q_a^t Diagnostic

Published:2023-10-18 Issue:46 Volume:127 Page:9842-9852
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

do Monte Silmar A.¹,Spada Rene F. K.²,Alves Rodolpho L. R.¹,Belcher Lachlan²,Shepard Ron³^ORCID,Lischka Hans⁴^ORCID,Plasser Felix⁵^ORCID

Affiliation:

1. Departamento de Química, CCEN, Universidade Federal da Paraíba, 58051-900 João Pessoa, Brazil

2. Departamento de Física, Instituto Tecnológico de Aeronáutica, 12.228-900 São José dos Campos, São Paulo, Brazil

3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States

4. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States

5. Department of Chemistry, Loughborough University, Loughborough LE11 3TU, U.K.

Funder

Basic Energy Sciences

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

National Institute of Science and Technology on Molecular Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c05559

Reference75 articles.

1. Progress and Challenges in the Calculation of Electronic Excited States

2. Electronically excited states and photodynamics: a continuing challenge

3. Multireference Approaches for Excited States of Molecules

4. Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

5. Influence of the active space on CASSCF nonadiabatic dynamics simulations

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1. Classification and quantitative characterisation of the excited states of π-conjugated diradicals;Faraday Discussions;2024

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