TY - JOUR
T1 - Parameter calibration of transition-metal elements for the spin-polartaed self-consistent-charge density-functional tight-binding (DFTB) Method
T2 - Sc, Ti, Fe, Co, and Ni
AU - Zheng, Guishan
AU - Witek, Henryk A.
AU - Bobadova-Parvanova, Petia
AU - Irle, Stephan
AU - Musaev, Djamaladdin G.
AU - Prabhakar, Rajeev
AU - Morokuma, Keiji
AU - Lundberg, Marcus
AU - Elstner, Marcus
AU - Köhler, Christof
AU - Frauenheim, Thomas
PY - 2007/7
Y1 - 2007/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=36049006141&partnerID=8YFLogxK
U2 - 10.1021/ct600312f
DO - 10.1021/ct600312f
M3 - Article
AN - SCOPUS:36049006141
SN - 1549-9618
VL - 3
SP - 1349
EP - 1367
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 4
ER -