[GAMESS] methylidenecyclopropane (メチリデンシクロプロパン)

GAMESS calculation results - kyoroski
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 methylidenecyclopropane (メチリデンシクロプロパン) 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=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.9606087373 4.1531884704 -0.3033779233
C 6.0 -6.2294855318 3.5472894731 -0.2496252599
C 6.0 -4.9105501053 2.8544837559 0.2361774798
H 1.0 -4.7426415994 2.7675086916 1.3004731244
H 1.0 -4.4843035313 2.0778558372 -0.3841352193
H 1.0 -6.6614798308 3.2214378303 -1.1860520269
H 1.0 -6.9196738500 3.9110207555 0.4986266309
C 6.0 -4.2758265364 5.2230472087 -0.6362417704
H 1.0 -4.7676956274 6.0888922840 -1.0660981588
H 1.0 -3.2024694924 5.2666672977 -0.4895570676
$END
to here -----

Results of geometrical optimization...
HOMO (-6.78 eV):



LUMO (+0.52 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/