[GAMESS] 1,2,4,5-tetrafluorobenzene (1,2,4,5-テトラフルオロベンゼン)

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 1,2,4,5-tetrafluorobenzene (1,2,4,5-テトラフルオロベンゼン) 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 -5.8499208886 3.5897528920 0.2959144370
C 6.0 -6.7628960456 2.8787947805 1.0678710865
C 6.0 -7.1379219006 1.5842422438 0.7125702043
C 6.0 -5.3189966953 2.9840315655 -0.8365747193
C 6.0 -5.6942524483 1.6883254148 -1.1923348849
C 6.0 -6.6063248741 0.9783565728 -0.4209495118
F 9.0 -7.2817132108 3.4519968522 2.1619885043
F 9.0 -5.1750605763 1.1158939458 -2.2864479872
F 9.0 -4.4386563529 3.6580836030 -1.5886455338
F 9.0 -8.0180268504 0.9098007089 1.4640577961
H 1.0 -6.8981766262 -0.0284638821 -0.6970329365
H 1.0 -5.5586277558 4.5961716069 0.5724925124
$END
to here -----

Results of geometrical optimization...
HOMO (-6.69 eV):



LUMO (-0.73 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/