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
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| 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
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| Creator |
Omelchenko, I.V.
Shishkin, O.V. |
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| Subject |
Modeling and simulation
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| 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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| Date |
2018-06-16T15:31:58Z
2018-06-16T15:31:58Z 2017 |
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| Type |
Article
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| Identifier |
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 http://dspace.nbuv.gov.ua/handle/123456789/136733 |
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| Language |
en
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| Relation |
Functional Materials
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| Publisher |
НТК «Інститут монокристалів» НАН України
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