[GAMESS] cyclopropene (シクロプロペン)

http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of cyclopropene (シクロプロペン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 2.0920679379 2.2470741208 -0.0028800605
C 6.0 0.8068553845 2.0421634239 -0.0043500042
C 6.0 1.6497962172 0.8883821739 -0.0696081978
H 1.0 1.7306159211 0.3882902881 -1.0225525552
H 1.0 1.7436746522 0.2931305889 0.8252127405
H 1.0 -0.1795271094 2.4338064092 0.0228175470
H 1.0 2.9076800626 2.9259707628 0.0263458480
$END
to here -----

Results of geometrical optimization...
two HOMOs (-6.36 eV):



LUMO (+0.47 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/