[GAMESS] allenylsilane (アレニルシラン)

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 allenylsilane (アレニルシラン) 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 -11.8931948356 2.6206599838 0.1246693128
C 6.0 -10.7378374027 2.0300035027 0.1372363058
C 6.0 -9.5921931414 1.4213312998 0.1545094243
H 1.0 -9.5262488282 0.3661190007 0.3865509277
Si 14.0 -8.0515151456 2.3080199192 -0.2072220404
H 1.0 -11.9637468115 3.7021593323 0.1613576699
H 1.0 -12.8093943144 2.0428060629 0.0786203987
H 1.0 -8.2959048303 3.7374264671 -0.5316907689
H 1.0 -7.3606948359 1.6732814739 -1.3578850089
H 1.0 -7.1411760774 2.2388769741 0.9635341290
$END

to here -----

Results of geometrical optimization...
HOMO (-6.94 eV):



LUMO (+0.03 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/