[GAMESS] 1-silacycloprop-2-ene (1-シラシクロプロプ-2-エン)

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 1-silacycloprop-2-ene (1-シラシクロプロプ-2-エン) 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
Si 14.0 -4.5284738847 7.6203060082 5.6790656164
C 6.0 -6.1296596603 7.4768155718 6.3957904988
C 6.0 -5.5453908533 8.6016329821 6.7272585938
H 1.0 -4.4844130893 8.0182431116 4.2516674673
H 1.0 -3.4435762516 6.8606677518 6.3451794305
H 1.0 -5.7347407737 9.4789217877 7.3064802444
H 1.0 -7.0449484541 6.9541115762 6.5618245192
$END
to here -----

Results of geometrical optimization...
HOMO (-6.99 eV):



LUMO (+0.19 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/