Parameter calibration of transition-metal elements for the spin-polartaed self-consistent-charge density-functional tight-binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni

Guishan Zheng, Henryk A. Witek, Petia Bobadova-Parvanova, Stephan Irle, Djamaladdin G. Musaev, Rajeev Prabhakar, Keiji Morokuma, Marcus Lundberg, Marcus Elstner, Christof Köhler, Thomas Frauenheim

Research output: Contribution to journalArticle

150 Scopus citations

Abstract

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 the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method have been calibrated. To test their performance a couple sets of compounds have been selected to represent a variety of interactions and bonding schemes that occur frequently in transition-metal containing systems. The results show that the DFTB method with the present parameters in most cases reproduces structural properties very well, but the bond energies and the relative energies of different 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 the low level method for the ONIOM calculation.

Original languageEnglish (US)
Pages (from-to)1349-1367
Number of pages19
JournalJournal of Chemical Theory and Computation
Volume3
Issue number4
DOIs
StatePublished - Jul 1 2007

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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    Zheng, G., Witek, H. A., Bobadova-Parvanova, P., Irle, S., Musaev, D. G., Prabhakar, R., Morokuma, K., Lundberg, M., Elstner, M., Köhler, C., & Frauenheim, T. (2007). Parameter calibration of transition-metal elements for the spin-polartaed self-consistent-charge density-functional tight-binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni. Journal of Chemical Theory and Computation, 3(4), 1349-1367. https://doi.org/10.1021/ct600312f