Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches
Influence of the basis set on the geometrical parameters and structural aromaticity indices of isomeric nitroanilines was studied in the framework of MP2 and DFT methods (M06-2X functional). Series of cc-pV(N)Z and def2-(N)ZVP basis sets of double-ζ, triple-ζ, and quadruple-ζ quality augmented with...
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| Published in: | Functional Materials |
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| Date: | 2017 |
| Main Authors: | , |
| Format: | Article |
| Language: | English |
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НТК «Інститут монокристалів» НАН України
2017
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/136733 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches / I.V. Omelchenko, O.V. Shishkin // Functional Materials. — 2017. — Т. 24, № 2. — С. 270-277. — Бібліогр.: 44 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862595960698306560 |
|---|---|
| author | Omelchenko, I.V. Shishkin, O.V. |
| author_facet | Omelchenko, I.V. Shishkin, O.V. |
| citation_txt | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches / I.V. Omelchenko, O.V. Shishkin // Functional Materials. — 2017. — Т. 24, № 2. — С. 270-277. — Бібліогр.: 44 назв. — англ. |
| collection | DSpace DC |
| container_title | Functional Materials |
| description | Influence of the basis set on the geometrical parameters and structural aromaticity indices of isomeric nitroanilines was studied in the framework of MP2 and DFT methods (M06-2X functional). Series of cc-pV(N)Z and def2-(N)ZVP basis sets of double-ζ, triple-ζ, and quadruple-ζ quality augmented with additional diffuse and/or polarization functions were investigated. It was found that using the basis sets of double-ζ quality can be the source of the significant error in MP2 calculations. Important role of additional diffuse functions and negligible influence of additional polarization functions was shown.
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| first_indexed | 2025-11-27T14:20:55Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-136733 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-11-27T14:20:55Z |
| publishDate | 2017 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Omelchenko, I.V. Shishkin, O.V. 2018-06-16T15:31:58Z 2018-06-16T15:31:58Z 2017 Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches / I.V. Omelchenko, O.V. Shishkin // Functional Materials. — 2017. — Т. 24, № 2. — С. 270-277. — Бібліогр.: 44 назв. — англ. 1027-5495 DOI: https://doi.org/10.15407/fm24.02.270 https://nasplib.isofts.kiev.ua/handle/123456789/136733 Influence of the basis set on the geometrical parameters and structural aromaticity indices of isomeric nitroanilines was studied in the framework of MP2 and DFT methods (M06-2X functional). Series of cc-pV(N)Z and def2-(N)ZVP basis sets of double-ζ, triple-ζ, and quadruple-ζ quality augmented with additional diffuse and/or polarization functions were investigated. It was found that using the basis sets of double-ζ quality can be the source of the significant error in MP2 calculations. Important role of additional diffuse functions and negligible influence of additional polarization functions was shown. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches Article published earlier |
| spellingShingle | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches Omelchenko, I.V. Shishkin, O.V. Modeling and simulation |
| title | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches |
| title_full | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches |
| title_fullStr | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches |
| title_full_unstemmed | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches |
| title_short | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches |
| title_sort | basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of dft and mp2 approaches |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/136733 |
| work_keys_str_mv | AT omelchenkoiv basisseteffectsonthestructureofisomericnitroanilinestheroleofbasissetexpansionadditionaldiffuseandpolarizationfunctionswithintheframeofdftandmp2approaches AT shishkinov basisseteffectsonthestructureofisomericnitroanilinestheroleofbasissetexpansionadditionaldiffuseandpolarizationfunctionswithintheframeofdftandmp2approaches |