期刊
CHEMICAL PHYSICS LETTERS
卷 412, 期 1-3, 页码 210-216出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.06.105
关键词
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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 B3LY-P method, a hybrid density functional theory (DFT) method, for equilibrium geometries and relative energies of various isomers Of C-20-C-86 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. (c) 2005 Published by Elsevier B.V.
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