Status: Bibliographieeintrag
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| |  Online-Ressource |
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| Verfasst von: | Sen, Reena [VerfasserIn]  |
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| | Gonzalez-Espinoza, Cristina E. [VerfasserIn] |
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| | Zech, Alexander [VerfasserIn] |
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| | Dreuw, Andreas [VerfasserIn] |
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| | Wesolowski, Tomasz A. [VerfasserIn] |
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| Titel: | Benchmark of the extension of frozen-density embedding theory to nonvariational correlated methods |
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| Titelzusatz: | the embedded-MP2 case |
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| Verf.angabe: | Reena Sen, Cristina E. Gonzalez-Espinoza, Alexander Zech, Andreas Dreuw and Tomasz A. Wesolowski |
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| E-Jahr: | 2021 |
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| Jahr: | June 17, 2021 |
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| Umfang: | 14 S. |
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| Teil: | volume:17 |
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| | year:2021 |
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| | number:7 |
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| | pages:4049-4062 |
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| | extent:14 |
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| Fussnoten: | Gesehen am 16.08.2021 |
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| Titel Quelle: | Enthalten in: Journal of chemical theory and computation |
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| Ort Quelle: | Washington, DC, 2004 |
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| Jahr Quelle: | 2021 |
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| Band/Heft Quelle: | 17(2021), 7, Seite 4049-4062 |
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| ISSN Quelle: | 1549-9626 |
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| Abstract: | The extension of the frozen-density embedding theory for nonvariational methods [J. Chem. Theory Comput. 2020, 16, 6880] was utilized to evaluate intermolecular interaction energies for complexes in the Zhao-Truhlar basis set. In the applied method (FDET-MP2-FATLDA), the same auxiliary system is used to evaluate the correlation energy by means of the second-order Moller-Plesset perturbation theory (MP2), as in our previous work [J. Chem. Phys. 2019, 150, 121101]. Local density approximation is used for E-xcT(nad)[rho(A), rho(B)] in both cases. Additionally, the contribution to the energy due to the neglected correlation potential was evaluated and analyzed. The domain of applicability of the local density approximation for E-xcT(nad)[rho(A), rho(B)] was determined based on deviations from the interaction energies from the conventional MP2 calculations. The local density approximation for E-xcT(nad)[rho(A), rho(B)] performs well for hydrogen- or dipole-bound complexes. The relative errors in the interaction energy lie within 330%. While for charge-transfer complexes, this approximation fails consistently, and for other types of complexes, the performance of this approximation is not systematic. The sources of error are discussed in detail. |
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| DOI: | doi:10.1021/acs.jctc.1c00228 |
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| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext: https://doi.org/10.1021/acs.jctc.1c00228 |
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| | Verlag: https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=DynamicDOIArticle&SrcApp=WOS&KeyAID=10.1021%2 ... |
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| | DOI: https://doi.org/10.1021/acs.jctc.1c00228 |
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| Datenträger: | Online-Ressource |
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| Sprache: | eng |
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| Sach-SW: | approximations |
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| | atoms |
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| | diagrammatic construction scheme |
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| | excited-states |
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| | functional theory |
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| | ground-state |
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| | kinetic-energy |
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| | polarization propagator |
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| | potentials |
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| | wave-function |
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| K10plus-PPN: | 1767114419 |
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| Verknüpfungen: | → Zeitschrift |
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Benchmark of the extension of frozen-density embedding theory to nonvariational correlated methods / Sen, Reena [VerfasserIn]; June 17, 2021 (Online-Ressource)
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