[GAMESS] silacyclobutane (シラシクロブタン)

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 silacyclobutane (シラシクロブタン) 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 -8.6400800780 4.8939002911 0.0559780858
C 6.0 -8.3251147565 3.0554713767 -0.0351535396
C 6.0 -6.7736126170 4.8388142097 0.0316112897
C 6.0 -6.7894236957 3.2878213147 -0.0504837303
H 1.0 -8.7106397320 2.5780448211 -0.9408983279
H 1.0 -8.6808939104 2.4957425142 0.8343240421
H 1.0 -6.3013972142 5.2308069966 0.9367193299
H 1.0 -6.3212102784 5.3245263048 -0.8380756106
H 1.0 -6.3060938567 2.9013105785 -0.9582398676
H 1.0 -6.2747954166 2.8084731798 0.7942011255
H 1.0 -9.2206454184 5.3507626135 1.3441757302
H 1.0 -9.2506249751 5.4709130143 -1.1684670016
$END
to here -----

Results of geometrical optimization...
HOMO (-7.35 eV):



LUMO (+0.71 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/