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

• Veröffentlicht in: Functional Materials
• Datum: 2017
• Hauptverfasser: Omelchenko, I.V., Shishkin, O.V.
• Format: Artikel
• Sprache: Englisch
• Veröffentlicht: НТК «Інститут монокристалів» НАН України 2017
• Schlagworte: Modeling and simulation
• Online Zugang: https://nasplib.isofts.kiev.ua/handle/123456789/136733
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Zitieren: 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.

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.