[GAMESS] allyltrimethylsilane (アリルトリメチルシラン)

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 allyltrimethylsilane (アリルトリメチルシラン) 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
C 6.0 -9.7930923468 3.7156113829 0.1461321857
C 6.0 -8.6646470747 4.0322468444 -0.5019461636
C 6.0 -7.3896357556 3.2433149935 -0.3984785865
H 1.0 -7.5417078649 2.3333603161 0.1942485803
Si 14.0 -5.9292084928 4.2012660526 0.3724498807
H 1.0 -7.0941568652 2.9222659589 -1.4038964517
H 1.0 -10.6906049684 4.3134437461 0.0237718525
H 1.0 -9.8497771312 2.8576572847 0.8096365068
H 1.0 -8.6692387307 4.8954645923 -1.1667064693
C 6.0 -6.3738130733 4.7421522021 2.1120785449
C 6.0 -5.5299747693 5.7017687368 -0.6797550884
C 6.0 -4.4331346137 3.0667726718 0.4339489087
H 1.0 -6.3791333666 6.3905805435 -0.7140464204
H 1.0 -5.2901689232 5.4020276265 -1.7042215981
H 1.0 -4.6701493033 6.2408727484 -0.2710007698
H 1.0 -7.2319102709 5.4206576383 2.1012911289
H 1.0 -5.5333350896 5.2630393281 2.5803034165
H 1.0 -6.6286407628 3.8775205895 2.7320494464
H 1.0 -4.6459502327 2.1813942056 1.0402822090
H 1.0 -3.5745825666 3.5845762900 0.8715873185
H 1.0 -4.1587623761 2.7361909405 -0.5721465819
$END
to here -----

Results of geometrical optimization...
HOMO (-6.20 eV):



LUMO (+0.84 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/