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

Chemical Physics Letters

Volumn 412, Issue 1-3, 2005, Pages 210-216

  Zheng, Guishan ^a   Irle, Stephan ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBES; COMPUTATIONAL METHODS; DISCRETE FOURIER TRANSFORMS; GEOMETRY; ISOMERS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

ATOMIC LEVELS; RELATIVE ENERGIES; SELF-CONSISTENT CHARGE (SCC); SPIN-SPIN COUPLINGS;

FULLERENES;

EID: 23144449695     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.06.105     Document Type: Article

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