[GAMESS] fullerene C60

DFT calculation [B3LYP/6-31G(d)] of fullerrene C60 was carried out to view some π orbitals. The structure of C60 in this post is not DFT-optimized but MM-optimized.

The lowest π orbital i could find (-13.82 eV)



HOMO (-5.06 eV).



LUMO (-4.63 eV).




Structure construction and MM-optimization: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Energy calculation GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure and orbital display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/