[GAMESS] silacyclopentane (シラシクロペンタン)

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 silacyclopentane (シラシクロペンタン) 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 -8.5745137725 4.8701379318 -0.1192115644
C 6.0 -8.1885169450 2.9991250433 0.0267456966
C 6.0 -6.7250744145 5.3650526859 -0.0436432298
C 6.0 -6.7121477217 2.9266316934 0.4639336748
H 1.0 -8.3156486622 2.5362920275 -0.9575901099
H 1.0 -8.8470661875 2.5015947838 0.7437748031
H 1.0 -9.3175023499 5.3829493064 1.0596832550
H 1.0 -9.1884772946 5.1926197266 -1.4321606585
C 6.0 -5.9483667302 4.0504447434 -0.2549623081
H 1.0 -4.9247230501 4.1398894925 0.1230866573
H 1.0 -5.8831589282 3.8211426207 -1.3268614863
H 1.0 -6.5116356413 5.7763261721 0.9486140219
H 1.0 -6.4712020235 6.1105137267 -0.8020687908
H 1.0 -6.2865790159 1.9450993984 0.2310290627
H 1.0 -6.6348865350 3.0681769031 1.5501208759
$END
to here -----

Results of geometrical optimization...
HOMO (-7.56 eV):



LUMO (+1.20 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/