[GAMESS] allenyltrimethylsilane (アレニルトリメチルシラン)

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 allenyltrimethylsilane (アレニルトリメチルシラン) 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 -11.9254451006 2.5565710579 0.1437972841
C 6.0 -10.7747555466 1.9558862661 0.1521586802
C 6.0 -9.6325959410 1.3403754793 0.1641770700
H 1.0 -9.5679289982 0.2855729705 0.3991191132
Si 14.0 -8.0719173194 2.2378019883 -0.2127572976
H 1.0 -11.9852591485 3.6375921499 0.1884455274
H 1.0 -12.8452809818 1.9862027034 0.0927629510
C 6.0 -8.3867616818 4.0361797853 -0.6499135140
C 6.0 -7.2122866933 1.4030434213 -1.6617146734
C 6.0 -6.9390218832 2.1669575329 1.2860369996
H 1.0 -9.0330370942 4.1162311262 -1.5291766158
H 1.0 -7.4448005947 4.5461969271 -0.8730909944
H 1.0 -8.8685019967 4.5608833890 0.1806345422
H 1.0 -7.8453005288 1.4294818516 -2.5536838466
H 1.0 -6.9891151584 0.3575754780 -1.4289208904
H 1.0 -6.2714074865 1.9107857873 -1.8939834532
H 1.0 -7.4089762732 2.6487715331 2.1486012606
H 1.0 -5.9955006805 2.6804934677 1.0785475469
H 1.0 -6.7134557100 1.1298762678 1.5517267135
$END
to here -----

Results of geometrical optimization...
HOMO (-6.53 eV):



LUMO (+0.38 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/