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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
Репозиторій DSpace/Manakin
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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
Тема:
Modeling and simulation
Інший ID:
DOI: https://doi.org/10.15407/fm24.02.270
Посилання:
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.
Дата:
2017
Переглядів:
948
Завантажень:
489
Анотація:
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.
