[GAMESS] 1,2-difulorobenzene (1,2-ジフルオロベンゼン)

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-difulorobenzene (1,2-ジフルオロベンゼン 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 -5.9393632833 3.6823782906 0.2549037035
C 6.0 -7.2167987947 3.2444640280 -0.0826797978
C 6.0 -7.4036222684 1.9247446682 -0.4987465043
C 6.0 -4.8555197900 2.8155748881 0.1796903530
C 6.0 -5.0355811838 1.4994119496 -0.2342277314
C 6.0 -6.3138656214 1.0520299304 -0.5747154641
H 1.0 -6.4615822655 0.0248173529 -0.8989416027
H 1.0 -8.3993479607 1.5749868929 -0.7643411614
H 1.0 -4.1805202482 0.8319282284 -0.2887897401
F 9.0 -5.7640506553 4.9502963848 0.6539532766
F 9.0 -3.6272616290 3.2400422893 0.5052741855
H 1.0 -8.0540650080 3.9314108123 -0.0195128625
$END
to here -----

Results of geometrical optimization...
HOMO (-6.61 eV):



LUMO (0.03 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/