[GAMESS] methylidenecyclohexane (メチリデンシクロヘキサン)

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 methylidenecyclohexane (メチリデンシクロヘキサン) 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 -5.1681736010 4.2793674770 -0.2047804744
C 6.0 -6.6052613070 4.6246143054 0.0943734255
C 6.0 -4.7805878973 2.8552907355 0.1045604047
C 6.0 -4.3059093079 5.1656057737 -0.7258799654
H 1.0 -4.6055259827 6.1849495758 -0.9496094059
H 1.0 -3.2765569223 4.8962916766 -0.9421933537
C 6.0 -5.7375444636 1.8733625158 -0.5727586469
H 1.0 -4.8097622650 2.7083000866 1.1911958289
H 1.0 -3.7548355729 2.6407339950 -0.2179526155
C 6.0 -7.1984995298 2.1852992272 -0.2444361977
H 1.0 -5.5003038988 0.8512776391 -0.2557045555
H 1.0 -5.5943767124 1.9113906276 -1.6600035805
C 6.0 -7.5533713039 3.6340966964 -0.5828749012
H 1.0 -8.5840726146 3.8414951742 -0.2728667065
H 1.0 -7.5135437247 3.7723093880 -1.6706960380
H 1.0 -7.3793300696 2.0049376429 0.8221426631
H 1.0 -7.8544284477 1.5056548368 -0.8002759107
H 1.0 -6.8494267574 5.6414546294 -0.2352251142
H 1.0 -6.7575235888 4.5969928747 1.1803243299
$END
to here -----

Results of geometrical optimization...
HOMO (-6.37 eV):



LUMO (+0.85 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/