The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The performance of both non-iterative (NCC) and self-consistent charge (SCC) versions of the density functional tight binding
(DFTB) method, as well as AM1 and PM3 methods, has been compared with the B3LYP method, a hybrid density functional theory
(DFT) method, for equilibrium geometries and relative energies of various isomers of C20–C86 fullerenes. Both NCC- and SCCDFTB
methods compare very favorably with B3LYP both in geometries and isomer relative energies, while AM1 and PM3 do
noticeably worse.
Revised: April 7, 2011 |
Published: July 20, 2005
Citation
Zheng G., S. Irle, and K. Morokuma. 2005.Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20-C86fullerene isomers.Chemical Physics Letters 412. doi:10.1016/j.cplett.2005.06.105