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

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

doi:10.1021/ct600312f

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

J Chem Theory Comput. 2007 Jul;3(4):1349-67. doi: 10.1021/ct600312f.

Authors

Guishan Zheng^{1

2

3}, Henryk A Witek^{1

2

3}, Petia Bobadova-Parvanova^{1

2

3}, Stephan Irle^{1

2

3}, Djamaladdin G Musaev^{1

2

3}, Rajeev Prabhakar^{1

2

3}, Keiji Morokuma^{1

2

3}, Marcus Lundberg^{1

2

3}, Marcus Elstner^{1

2

3}, Christof Köhler^{1

2

3}, Thomas Frauenheim^{1

2

3}

Affiliations

¹ Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.
² Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo, Kyoto 606-8103, Japan.
³ Universität Paderborn, Fachbereich Physik, 33095 Paderborn, Germany.

PMID: 26633208
DOI: 10.1021/ct600312f

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.