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Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models
[Image: see text] The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs). The ionic solutions are obtained as electronic excitations in the continuum orbital formalism, maki...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9890482/ https://www.ncbi.nlm.nih.gov/pubmed/36269873 http://dx.doi.org/10.1021/acs.jctc.2c00624 |
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author | Shaalan Alag, Ahmed Jelenfi, Dávid P. Tajti, Attila Szalay, Péter G. |
author_facet | Shaalan Alag, Ahmed Jelenfi, Dávid P. Tajti, Attila Szalay, Péter G. |
author_sort | Shaalan Alag, Ahmed |
collection | PubMed |
description | [Image: see text] The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs). The ionic solutions are obtained as electronic excitations in the continuum orbital formalism, making possible the use of existing, widespread quantum chemistry codes with minimal modifications, in full consistency with the treatment of charge transfer excitations. The performance of different variants is evaluated via benchmark calculations on various sets from previous works, containing small- and medium-sized systems, including the nucleobases. It is shown that with the spin-scaled approximate methods, in particular the scaled opposite-spin variant of the ADC(2) method, the accuracy of EOM-CCSD is achievable at a fraction of the computational cost, also outperforming many common electron propagator approaches. |
format | Online Article Text |
id | pubmed-9890482 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-98904822023-02-02 Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models Shaalan Alag, Ahmed Jelenfi, Dávid P. Tajti, Attila Szalay, Péter G. J Chem Theory Comput [Image: see text] The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs). The ionic solutions are obtained as electronic excitations in the continuum orbital formalism, making possible the use of existing, widespread quantum chemistry codes with minimal modifications, in full consistency with the treatment of charge transfer excitations. The performance of different variants is evaluated via benchmark calculations on various sets from previous works, containing small- and medium-sized systems, including the nucleobases. It is shown that with the spin-scaled approximate methods, in particular the scaled opposite-spin variant of the ADC(2) method, the accuracy of EOM-CCSD is achievable at a fraction of the computational cost, also outperforming many common electron propagator approaches. American Chemical Society 2022-10-21 /pmc/articles/PMC9890482/ /pubmed/36269873 http://dx.doi.org/10.1021/acs.jctc.2c00624 Text en © 2022 American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Shaalan Alag, Ahmed Jelenfi, Dávid P. Tajti, Attila Szalay, Péter G. Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models |
title | Accurate Prediction of Vertical Ionization Potentials
and Electron Affinities from Spin-Component Scaled CC2 and ADC(2)
Models |
title_full | Accurate Prediction of Vertical Ionization Potentials
and Electron Affinities from Spin-Component Scaled CC2 and ADC(2)
Models |
title_fullStr | Accurate Prediction of Vertical Ionization Potentials
and Electron Affinities from Spin-Component Scaled CC2 and ADC(2)
Models |
title_full_unstemmed | Accurate Prediction of Vertical Ionization Potentials
and Electron Affinities from Spin-Component Scaled CC2 and ADC(2)
Models |
title_short | Accurate Prediction of Vertical Ionization Potentials
and Electron Affinities from Spin-Component Scaled CC2 and ADC(2)
Models |
title_sort | accurate prediction of vertical ionization potentials
and electron affinities from spin-component scaled cc2 and adc(2)
models |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9890482/ https://www.ncbi.nlm.nih.gov/pubmed/36269873 http://dx.doi.org/10.1021/acs.jctc.2c00624 |
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