[GAMESS] 1,4-difluorobenzene (1,4-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 1,4-difluorobenzene (1,4-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 -5.8546646042 3.5311215084 0.2630780567
C 6.0 -6.7708803429 2.8433851926 1.0550425635
C 6.0 -7.1465819683 1.5479135898 0.7000495972
C 6.0 -5.3071212758 2.9479590637 -0.8770128752
C 6.0 -5.6830377546 1.6524904112 -1.2317099767
C 6.0 -6.5991931953 0.9646198188 -0.4399180098
F 9.0 -6.9599970439 -0.2791356192 -0.7806019254
H 1.0 -7.8587889574 0.9909181694 1.3006519429
H 1.0 -5.2706903382 1.1758328183 -2.1154393370
F 9.0 -5.4938130059 4.7750205623 0.6037929838
H 1.0 -7.1830952530 3.3199478140 1.9385269769
H 1.0 -4.5951076531 3.5048555154 -1.4774171056
$END
to here -----

Results of geometrical optimization...
HOMO (-6.48 eV):



LUMO (-0.49 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/