[GAMESS] ethylene oxide (エチレンオキシド)

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 ethylene oxide (エチレンオキシド) 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 -5.8159510790 0.2935016798 0.4089824304
O 8.0 -6.0166422776 1.7072382122 0.5339533042
C 6.0 -4.6594114941 1.2515837484 0.4642975177
H 1.0 -6.0619221030 -0.1634567587 -0.5409654103
H 1.0 -6.0215730356 -0.3185044754 1.2778458016
H 1.0 -4.0706785306 1.2974168423 1.3725122578
H 1.0 -4.1113173830 1.4523581473 -0.4463011664
$END
to here -----

Results of geometrical optimization...
HOMO (-7.28 eV):



LUMO (+2.97 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/