[GAMESS] 1-silacyclopent-2-ene (1-シラシクロペント-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-silacyclopent-2-ene (1-シラシクロペント-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 -4.3402623204 7.5386027210 5.6622377269
C 6.0 -6.7032884295 7.6735322413 6.9018864019
C 6.0 -5.5837776940 8.3978761393 6.7396226871
H 1.0 -5.3899677985 9.3721947677 7.1616798809
C 6.0 -5.5884891088 6.1521248442 5.2506732215
H 1.0 -3.1916432426 7.0328873995 6.4543381934
H 1.0 -3.9689478309 8.3361462911 4.4671911655
C 6.0 -6.7678892411 6.3172477454 6.2382205768
H 1.0 -6.7248496264 5.5395238029 7.0106764051
H 1.0 -7.7180316537 6.1949141933 5.7067045550
H 1.0 -7.5333063039 8.0218375670 7.5097097430
H 1.0 -5.1337968768 5.1605502776 5.3328738666
H 1.0 -5.9398893243 6.2875078543 4.2217022350
$END
to here -----

Results of geometrical optimization...
HOMO (-6.80 eV):



LUMO (+0.03 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/