[GAMESS] o-chlorotoluene (o-クロロトルエン)

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 o-chlorotoluene (o-クロロトルエン) 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
C 6.0 -1.3184891246 4.1208923616 0.0094749435
C 6.0 -2.4452506313 3.2829080312 -0.0242977810
C 6.0 -2.3024100006 1.8938444416 -0.0264477317
C 6.0 -1.0327800738 1.3218958025 0.0052459178
C 6.0 0.0953749908 2.1398063486 0.0393453243
C 6.0 -0.0451861688 3.5310889969 0.0416425705
C 6.0 -1.5045790576 5.6114863936 0.0112998471
H 1.0 -3.4461844246 3.7086440198 -0.0492733826
H 1.0 -0.9216672248 0.2406626983 0.0035253173
H 1.0 -3.1841267503 1.2582099161 -0.0528780401
H 1.0 1.0837227932 1.6883034890 0.0641787153
Cl 17.0 1.3930643293 4.4878542696 0.0853246399
H 1.0 -2.5651617656 5.8834907132 -0.0216732546
H 1.0 -1.0252255540 6.0575638179 -0.8660867907
H 1.0 -1.0826755613 6.0478701664 0.9224042245
$END
to here -----

Results of geometrical optimization...
HOMO (-6.48 eV):



LUMO (-0.16 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/