[GAMESS] 1-silacyclohex-2-ene (1-シラシクロヘキス-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-silacyclohex-2-ene (1-シラシクロヘキス-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 -4.2874647637 7.5403362832 5.9192214214
C 6.0 -6.9295481048 7.8384776981 6.8532030351
C 6.0 -5.6772280776 8.3261986535 6.8470650679
H 1.0 -5.4247543108 9.2365407573 7.3778394739
C 6.0 -5.1557681187 6.1574979310 4.9706991885
H 1.0 -3.3019856233 6.9775692528 6.8750301075
H 1.0 -3.6367411209 8.5024064724 4.9961879816
C 6.0 -7.4069702250 6.5864838176 6.1527191728
H 1.0 -7.6943694586 8.3888601331 7.4008256924
C 6.0 -6.3238228608 5.5597049200 5.7684805154
H 1.0 -5.9421853338 5.0849326905 6.6832290792
H 1.0 -6.7889325888 4.7619703868 5.1771354451
H 1.0 -8.1281127729 6.0834972509 6.8082506777
H 1.0 -7.9589851605 6.8880548804 5.2535469942
H 1.0 -5.5336368501 6.5612776067 4.0239811665
H 1.0 -4.4318052972 5.3734579125 4.7255116285
$END
to here -----

Results of geometrical optimization...
HOMO (-6.75 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/