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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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Main Authors:	Omelchenko, I.V., Shishkin, O.V.
Format:	Article
Language:	English
Published:	НТК «Інститут монокристалів» НАН України 2017
Series:	Functional Materials
Subjects:	Modeling and simulation
Online Access:	http://dspace.nbuv.gov.ua/handle/123456789/136733
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id	irk-123456789-136733
record_format	dspace
spelling	irk-123456789-1367332018-06-17T03:13:52Z 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 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. 2017 Article 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 en Functional Materials НТК «Інститут монокристалів» НАН України
institution	Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection	DSpace DC
language	English
topic	Modeling and simulation Modeling and simulation
spellingShingle	Modeling and simulation Modeling and simulation Omelchenko, I.V. Shishkin, O.V. 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 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.
format	Article
author	Omelchenko, I.V. Shishkin, O.V.
author_facet	Omelchenko, I.V. Shishkin, O.V.
author_sort	Omelchenko, I.V.
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_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_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_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
publisher	НТК «Інститут монокристалів» НАН України
publishDate	2017
topic_facet	Modeling and simulation
url	http://dspace.nbuv.gov.ua/handle/123456789/136733
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.
series	Functional Materials
work_keys_str_mv	AT omelchenkoiv basisseteffectsonthestructureofisomericnitroanilinestheroleofbasissetexpansionadditionaldiffuseandpolarizationfunctionswithintheframeofdftandmp2approaches AT shishkinov basisseteffectsonthestructureofisomericnitroanilinestheroleofbasissetexpansionadditionaldiffuseandpolarizationfunctionswithintheframeofdftandmp2approaches
first_indexed	2023-10-18T21:14:01Z
last_indexed	2023-10-18T21:14:01Z
_version_	1796152269907951616

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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