[GAMESS] allylsilane (アリルシラン)

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 allylsilane (アリルシラン) 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 -9.7956334785 3.7131600195 0.1429400351
C 6.0 -8.6669720714 4.0312580073 -0.5041451841
C 6.0 -7.3845573537 3.2491413238 -0.3943093139
H 1.0 -7.5468866091 2.3358241117 0.1907331330
Si 14.0 -5.9474130688 4.1824417748 0.3622020342
H 1.0 -7.0993571156 2.9216354224 -1.4011062858
H 1.0 -10.6938864637 4.3108740215 0.0198972058
H 1.0 -9.8529961476 2.8576025890 0.8093166016
H 1.0 -8.6712016969 4.8949477631 -1.1687696810
H 1.0 -6.2875916441 4.6498704180 1.7317213734
H 1.0 -5.5922484902 5.3607203157 -0.4725145437
H 1.0 -4.7546743529 3.3007054575 0.4521179989
$END
to here -----

Results of geometrical optimization...
HOMO (-6.59 eV):



LUMO (+0.76 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/