[GAMESS] silacycloheptane (シラシクロヘプタン)

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 silacycloheptane (シラシクロヘプタン) 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 -8.5169605599 5.5858837691 -0.1153437779
C 6.0 -7.8540083826 2.3658361915 -0.6658717325
C 6.0 -6.7398518976 5.3353078707 0.4252994603
C 6.0 -6.7018313263 2.7431804227 0.2714575674
C 6.0 -6.0291983630 4.0794654675 -0.0854495163
H 1.0 -5.0222794831 4.0751876833 0.3522728324
H 1.0 -5.8844687634 4.1446282656 -1.1716149268
H 1.0 -6.7187080545 5.3276640767 1.5219903412
H 1.0 -6.1606300406 6.2124110126 0.1136930722
H 1.0 -5.9324784205 1.9673942530 0.1615083743
H 1.0 -7.0106432333 2.7180539475 1.3226350380
C 6.0 -9.4554346282 4.0955009493 0.5109200853
H 1.0 -8.6136929220 5.6860669558 -1.5938594272
H 1.0 -9.0556198586 6.8252925007 0.4996404224
C 6.0 -9.2698063640 2.7734940664 -0.2348554666
H 1.0 -9.9006706040 2.7790266678 -1.1340460706
H 1.0 -9.6800509772 1.9772197327 0.4008253377
H 1.0 -7.8586203267 1.2735457595 -0.7802758336
H 1.0 -7.6571540060 2.7560965227 -1.6727318702
H 1.0 -9.1818786776 3.9468790789 1.5627946735
H 1.0 -10.5253974356 4.3364494565 0.5154761655
$END
to here -----

Results of geometrical optimization...
HOMO (-7.51 eV):



LUMO (+1.52 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/