[GAMESS] 1,2,4-trifluorobenzene (1,2,4-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 1,2,4-trifluorobenzene (1,2,4-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 -5.8715883333 3.5606077364 0.3060039919
C 6.0 -6.7873170865 2.8711977149 1.0961797960
C 6.0 -7.1612136102 1.5747127474 0.7380380506
C 6.0 -5.3316633066 2.9655708171 -0.8316306955
C 6.0 -5.6977058886 1.6757317673 -1.1960578846
C 6.0 -6.6125993829 0.9913314748 -0.4036644762
H 1.0 -7.8732311542 1.0162342443 1.3373865364
F 9.0 -5.5134025735 4.8043621927 0.6502683877
H 1.0 -7.2012415210 3.3459440059 1.9807843299
F 9.0 -4.4505511317 3.6356680585 -1.5874098046
F 9.0 -6.9746865322 -0.2525234759 -0.7426597808
H 1.0 -5.2784351220 1.2123341118 -2.0803636508
$END
to here -----

Results of geometrical optimization...
HOMO (-6.64 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/