[GAMESS] 1-silacyclooct-2-ene (1-シラシクロオクト-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-silacyclooct-2-ene (1-シラシクロオクト-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 -4.3384344189 7.5789932539 5.8728455018
C 6.0 -6.8415127804 8.3016621725 7.1946921023
C 6.0 -5.6047911066 8.5618181413 6.7447503591
H 1.0 -5.2141044761 9.5572296032 6.9448109557
C 6.0 -5.0279387735 6.5590873508 4.4784679938
H 1.0 -3.6257276895 6.7044172143 6.8370576635
H 1.0 -3.3377427926 8.5261629594 5.3220872986
C 6.0 -7.7021149802 6.1530797949 5.9384477102
C 6.0 -6.5714265685 5.1260958285 6.0049674053
C 6.0 -5.5979272708 5.1801470227 4.8243720475
H 1.0 -4.7709495711 4.4902946525 5.0370863292
H 1.0 -6.0984845566 4.7833164811 3.9312646966
H 1.0 -7.0123421227 4.1204350235 6.0208718939
H 1.0 -6.0175262389 5.2086788968 6.9481312396
H 1.0 -4.2242700477 6.4050762182 3.7472290273
H 1.0 -5.7848187738 7.1493087292 3.9494842351
C 6.0 -7.7474234499 7.0985468256 7.1418093337
H 1.0 -7.6349969850 6.5333818716 8.0759648801
H 1.0 -8.7706472047 7.4992724126 7.1687048528
H 1.0 -7.3141444545 9.1306403090 7.7304722511
H 1.0 -8.6466894468 5.5923297922 5.9359246857
H 1.0 -7.7049224456 6.7224694264 5.0025870163
$END
to here -----

Results of geometrical optimization...
HOMO (-6.67 eV):



LUMO (+0.22 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/