Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni

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• 作者：Guishan Zheng ; Henryk A. Witek ; Petia Bobadova-Parvanova ; Stephan Irle ; Djamaladdin G. Musaev ; Rajeev Prabhakar ; Keiji Morokuma ; Marcus Lundberg ; Marcus Elstner ; Christof K&ouml ; hler ; Thomas Frauenheim
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：July 2007
• 年：2007
• 卷：3
• 期：4
• 页码：1349 - 1367
• 全文大小：525K
• 年卷期：v.3,no.4(July 2007)
• ISSN：1549-9626

文摘

Recently developed parameters for five first-row transition-metal elements (M = Sc,Ti, Fe, Co, and Ni) in combination with H, C, N, and O as well as the same metal (M-M) for thespin-polarized self-consistent-charge density-functional tight-binding (DFTB) method have beencalibrated. To test their performance a couple sets of compounds have been selected to representa variety of interactions and bonding schemes that occur frequently in transition-metal containingsystems. The results show that the DFTB method with the present parameters in most casesreproduces structural properties very well, but the bond energies and the relative energies ofdifferent spin states only qualitatively compared to the B3LYP/SDD+6-31G(d) density functional(DFT) results. An application to the ONIOM(DFT:DFTB) indicates that DFTB works well as thelow level method for the ONIOM calculation.