[GAMESS] 1,2,3,5-tetrafluorobenzene (1,2,3,5-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 1,2,3,5-tetrafluorobenzene (1,2,3,5-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 -5.8592049290 3.5920164551 0.3101317707
C 6.0 -6.7723082530 2.8817954731 1.0827581378
C 6.0 -7.1561203181 1.5892092139 0.7407942404
C 6.0 -5.3256111818 2.9891269630 -0.8241095618
C 6.0 -5.6966983280 1.6982477942 -1.1823341964
C 6.0 -6.6106032647 1.0046976408 -0.3974299454
F 9.0 -7.2915951679 3.4532076558 2.1763175916
F 9.0 -5.1769464606 1.1263517529 -2.2768541651
F 9.0 -6.9762738329 -0.2401771220 -0.7322076950
F 9.0 -4.4455633286 3.6679940054 -1.5725507927
H 1.0 -7.8685137004 1.0462088194 1.3510382399
H 1.0 -5.5681624842 4.5986377480 0.5871886206
$END
to here -----

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



LUMO (-0.57 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/