[GAMESS] 1-silacyclobut-2-ene (1-シラシクロブト-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-silacyclobut-2-ene (1-シラシクロブト-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 -4.2537523590 7.5721038512 5.5668826988
C 6.0 -6.4531401209 7.3697043468 6.4711930090
C 6.0 -5.5352350558 8.3544291473 6.6132614567
H 1.0 -5.5459463344 9.2925082114 7.1596507553
C 6.0 -5.6966697808 6.3882619985 5.5533256312
H 1.0 -5.4804988705 5.4075369149 5.9895582186
H 1.0 -6.1417067743 6.2297889030 4.5654770801
H 1.0 -3.0365915450 7.3166006484 6.3798931957
H 1.0 -3.9508928831 8.4537762496 4.4098763291
H 1.0 -7.4622174243 7.2824449317 6.8894156831
$END
to here -----

Results of geometrical optimization...
HOMO (-7.05 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/