[GAMESS] m-chlorotoluene (m-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 m-chlorotoluene (m-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 -1.3827257947 4.1332363528 0.0075339430
C 6.0 -2.5112782251 3.3048429155 -0.0300204063
C 6.0 -2.3705588921 1.9146388740 -0.0313771556
C 6.0 -1.1003585129 1.3408587853 0.0049142384
C 6.0 0.0257648331 2.1606851636 0.0425051713
C 6.0 -0.1086455439 3.5488471492 0.0440307350
C 6.0 -1.5201179729 5.6268689714 0.0097419378
H 1.0 -3.5098677253 3.7357498453 -0.0585593577
H 1.0 -0.9952419815 0.2596649065 0.0037455789
H 1.0 -3.2527367082 1.2801188710 -0.0607387575
Cl 17.0 1.5947138495 1.4543808495 0.0874478934
H 1.0 -2.5707489051 5.9336762484 -0.0240444153
H 1.0 -1.0177832735 6.0530533974 -0.8645850855
H 1.0 -1.0773144660 6.0448521690 0.9194787134
H 1.0 0.7773751107 4.1782322895 0.0736122612
$END
to here -----

Results of geometrical optimization...
HOMO (-6.50 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/