[GAMESS] 1,2,3-trifluorobenzene (1,2,3-トリフルオロベンゼン)

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-trifluorobenzene (1,2,3-トリフルオロベンゼン) 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 -5.8717125647 3.5387682454 0.2915258106
C 6.0 -6.7887678384 2.8464608230 1.0815727535
C 6.0 -7.1666985796 1.5494436137 0.7285922071
C 6.0 -5.3302225069 2.9509607864 -0.8434006765
C 6.0 -5.7084853612 1.6605995713 -1.1914626576
C 6.0 -6.6236977737 0.9545100910 -0.4131803183
H 1.0 -7.8816523619 1.0035719540 1.3404126304
F 9.0 -5.1944735099 1.0795125068 -2.2842957489
F 9.0 -5.5170128117 4.7830078296 0.6408839053
H 1.0 -7.2012697459 3.3237751878 1.9659539416
F 9.0 -4.4490983455 3.6231821598 -1.5977714906
H 1.0 -6.9071390134 -0.0536340862 -0.7016558592
$END
to here -----

Results of geometrical optimization...
HOMO (-6.88 eV):



LUMO (-0.33 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/