Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577665 | Chemical Physics Letters | 2005 | 7 Pages |
Abstract
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 SCC-DFTB methods compare very favorably with B3LYP both in geometries and isomer relative energies, while AM1 and PM3 do noticeably worse.
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Authors
Guishan Zheng, Stephan Irle, Keiji Morokuma,