A Failure of DFT Is Not Necessarily a DFT Failure鈥揚erformance Dependencies on Model System Choices

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• 作者：Heiko Jacobsen
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2011
• 出版时间：September 13, 2011
• 年：2011
• 卷：7
• 期：9
• 页码：3019-3025
• 全文大小：806K
• 年卷期：v.7,no.9(September 13, 2011)
• ISSN：1549-9626

文摘

The claim that DFT does not provide an accurate description of a weak Ru鈥揅 interaction (J. Chem. Theory Comput.2007, 3, 665鈥?70) is put into broader perspective. The mismatch between structures obtained from DFT (BP86) as well as DFT-D (BP86-D2) calculations of isolated molecules in the gas phase and geometries resulting from X-ray crystal structure determination is due to a dissatisfactory chemical model system. Intermolecular forces within the molecular surroundings of the crystal obtained from semiempirical lattice energy calculations emerge as likely candidates responsible for the incongruity of experimental results and computation.