title: 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.
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.
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Guishan
authors.initials: G
authors.lastname: Zheng
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Henryk A
authors.initials: HA
authors.lastname: Witek
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Petia
authors.initials: P
authors.lastname: Bobadova-Parvanova
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Stephan
authors.initials: S
authors.lastname: Irle
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Djamaladdin G
authors.initials: DG
authors.lastname: Musaev
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Prabhakar
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Lundberg
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Christof
authors.initials: C
authors.lastname: Köhler
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.|Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.|Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim