[GAMESS] 1-silacyclohept-2-ene (1-シラシクロヘプト-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-silacyclohept-2-ene (1-シラシクロヘプト-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 -4.2121695273 7.6114864767 5.8369660639
C 6.0 -6.8397401837 7.8373439633 6.9600121664
C 6.0 -5.5800977259 8.2933316964 6.8601303407
H 1.0 -5.2985112193 9.1975687233 7.3896739451
C 6.0 -5.0004566956 6.5553257554 4.5107649620
H 1.0 -3.2962745062 6.8000757957 6.6763349275
H 1.0 -3.4521401557 8.7283406614 5.2235739835
C 6.0 -7.4714494782 6.6123657946 6.3414906276
H 1.0 -7.5243023874 8.4216375201 7.5788485042
C 6.0 -6.5914558033 5.3634958623 6.2208244810
H 1.0 -8.3097201664 6.3408516589 6.9970982584
H 1.0 -7.9191246011 6.8744543167 5.3752399398
C 6.0 -5.6982936550 5.2750261555 4.9749875580
H 1.0 -4.9429591871 4.4997801798 5.1602151791
H 1.0 -6.3030709469 4.9022657981 4.1372896698
H 1.0 -7.2452709000 4.4815997789 6.2112221625
H 1.0 -5.9756810403 5.2552672218 7.1239518472
H 1.0 -4.2337090372 6.2832247984 3.7757208870
H 1.0 -5.7251725331 7.1756167511 3.9688516217
$END
to here -----

Results of geometrical optimization...
HOMO (-6.69 eV):



LUMO (+0.14 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/