[GAMESS] p-chlorotoluene (p-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 p-chlorotoluene (p-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 -1.3959121678 4.1826892716 0.0075566889
C 6.0 -2.5212489825 3.3497129763 -0.0302900197
C 6.0 -2.3721600152 1.9604891894 -0.0318700322
C 6.0 -1.0972272072 1.4006646939 0.0045211295
C 6.0 0.0306144179 2.2175127214 0.0425436725
C 6.0 -0.1187784634 3.6059535487 0.0440976711
C 6.0 -1.5413616940 5.6760980857 0.0100155813
H 1.0 -3.5218826631 3.7753434060 -0.0588398289
Cl 17.0 -0.9141274527 -0.3103552674 0.0025592685
H 1.0 -3.2523216125 1.3241739363 -0.0614769960
H 1.0 -2.5935447954 5.9773640340 -0.0240541389
H 1.0 -1.0409484314 6.1049812441 -0.8641000007
H 1.0 -1.1010001630 6.0961104863 0.9200075911
H 1.0 0.7666896289 4.2373515098 0.0739743138
H 1.0 1.0255354944 1.7819851555 0.0710185389
$END

to here -----

Results of geometrical optimization...
HOMO (-6.37 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/