[GAMESS] 1,2,3,4-tetrafluorobenzene (1,2,3,4-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 1,2,3,4-tetrafluorobenzene (1,2,3,4-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 -5.8709871279 3.5920275572 0.3262554339
C 6.0 -6.7881092161 2.9009987977 1.1172513889
C 6.0 -7.1636529822 1.6046119481 0.7614286244
C 6.0 -5.3280807349 3.0035678804 -0.8110458331
C 6.0 -5.7010391875 1.7148323669 -1.1652730261
C 6.0 -6.6153869951 1.0205648447 -0.3802441476
F 9.0 -5.5158269582 4.8357489318 0.6746361781
H 1.0 -7.2015111830 3.3772296655 2.0021369989
F 9.0 -5.1826829747 1.1402839048 -2.2596629791
F 9.0 -6.9807633482 -0.2242048949 -0.7153538970
F 9.0 -4.4472215262 3.6802355246 -1.5620720452
H 1.0 -7.8761843714 1.0465493718 1.3617589397
$END
to here -----

Results of geometrical optimization...
HOMO (-6.86 eV):



LUMO (-0.60 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/