[GAMESS] silacyclopropane (シラシクロプロパン)

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 silacyclopropane (シラシクロプロパン) 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
Si 14.0 -1.9196368496 4.3500420176 0.2075404820
C 6.0 -2.9346401002 2.8356001230 -0.0260145535
C 6.0 -1.4663991043 2.5731936963 0.0822422937
H 1.0 -1.1122378415 2.1054010956 0.9915972340
H 1.0 -0.9487385381 2.2750860736 -0.8209357046
H 1.0 -3.3898630160 2.7113199507 -0.9999978923
H 1.0 -3.5533591131 2.5415286460 0.8125253197
H 1.0 -1.9226830018 4.8984662699 1.5835958520
H 1.0 -1.6877216550 5.1425253859 -1.0222838989
$END
to here -----

Results of geometrical optimization...
HOMO (-6.34 eV):



LUMO (+0.60 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/