[GAMESS] silacyclooctane (シラシクロオクタン)

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 silacyclooctane (シラシクロオクタン) 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 -8.6850531904 5.7069964272 0.1414732907
C 6.0 -7.7295075817 2.5916839066 -0.8081768445
C 6.0 -6.8660022032 5.7657679510 0.6197151313
C 6.0 -6.7238659743 2.6373413717 0.3435052078
C 6.0 -5.5460290652 3.5849030499 0.1051763292
H 1.0 -6.3150091872 1.6281778567 0.4846627563
H 1.0 -7.1965656707 2.8826757408 1.2992895894
C 6.0 -9.4512375716 4.0498514594 0.5311238695
H 1.0 -8.8463802430 6.0247012744 -1.3002235496
H 1.0 -9.4000377489 6.7500754665 0.9196615392
C 6.0 -9.1841890836 2.8659693942 -0.4067434506
H 1.0 -9.7656371788 3.0008859660 -1.3281930707
H 1.0 -9.5893332887 1.9637429456 0.0707633867
H 1.0 -7.6929882794 1.5933098275 -1.2639841967
H 1.0 -7.4471035637 3.2747116099 -1.6165706390
H 1.0 -9.1714570924 3.7746132801 1.5544587605
H 1.0 -10.5387013208 4.1950226027 0.5656124965
C 6.0 -5.8709218511 5.0342277935 -0.2874540235
H 1.0 -4.9195719640 5.5827526840 -0.2481737538
H 1.0 -6.1873965528 5.0814907904 -1.3357179029
H 1.0 -4.9052619395 3.1590963831 -0.6784861310
H 1.0 -4.9350563546 3.5992391232 1.0163516629
H 1.0 -6.7460053683 5.4384429998 1.6585365560
H 1.0 -6.5989099153 6.8302827571 0.6051853785
$END
to here -----

Results of geometrical optimization...
HOMO (-7.40 eV):



LUMO (+1.69 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/