Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20-C86 fullerene isomers

Guishan Zheng; Stephan Irle; Keiji Morokuma

doi:10.1016/j.cplett.2005.06.105

Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C₂₀-C₈₆ fullerene isomers

Guishan Zheng, Stephan Irle, Keiji Morokuma

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144 Scopus citations

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.

Original language	English
Pages (from-to)	210-216
Number of pages	7
Journal	Chemical Physics Letters
Volume	412
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.06.105
State	Published - Aug 25 2005
Externally published	Yes

Funding

We thank Dr. Zhongfang Chen for valuable discussions and providing Cartesian coordinates of B3LYP/6-31G(d) optimized fullerene geometries. This work has been funded in part by a grant from Mitsubishi Chemicals and an ACS PRF grant. Computer resources were provided in part by the Air Force Office of Scientific Research DURIP grant (FA9550-04-1-0321). We also gratefully acknowledge the computational resources provided by the DOE PNNL EMSL facility under the GC3564 grant.

Funders	Funder number
Mitsubishi Chemicals and an ACS
U.S. Department of Energy	GC3564
Air Force Office of Scientific Research	FA9550-04-1-0321

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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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Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C₂₀-C₈₆ fullerene isomers

Abstract

Funding

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