Benchmark of the extension of frozen-density embedding theory to nonvariational correlated methods: the embedded-MP2 case
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 use...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
June 17, 2021
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| In: |
Journal of chemical theory and computation
Year: 2021, Jahrgang: 17, Heft: 7, Pages: 4049-4062 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.1c00228 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1021/acs.jctc.1c00228 Verlag: https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=DynamicDOIArticle&SrcApp=WOS&KeyAID=10.1021%2Facs.jctc.1c00228&DestApp=DOI&SrcAppSID=D2fOgGX2sF4jkYADe3t&SrcJTitle=JOURNAL+OF+CHEMICAL+THEORY+AND+COMPUTATION&DestDOIRegistrantName=American+Chemical+Society 
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| Verfasserangaben: | Reena Sen, Cristina E. Gonzalez-Espinoza, Alexander Zech, Andreas Dreuw and Tomasz A. Wesolowski |
| Zusammenfassung: | 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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| Beschreibung: | Gesehen am 16.08.2021 |
| Beschreibung: | Online Resource |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.1c00228 |