[GAMESS] 1,3-difluorobenzene (1,3-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 1,3-difluorobenzene (1,3-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 -5.8662806169 3.5203620157 0.2717503854
C 6.0 -6.7829379939 2.8307161474 1.0630382161
C 6.0 -7.1617789791 1.5343304697 0.7117263208
C 6.0 -5.3196440300 2.9407093024 -0.8647462298
C 6.0 -5.7032555846 1.6504453713 -1.2054267702
C 6.0 -6.6178789188 0.9419526513 -0.4295620914
H 1.0 -6.8999361765 -0.0654746184 -0.7194498627
H 1.0 -7.8759308548 0.9889519990 1.3227806506
F 9.0 -5.1855178013 1.0760925911 -2.2988395607
F 9.0 -5.5074525470 4.7640725632 0.6151067506
H 1.0 -7.1944857370 3.3087899717 1.9466236378
H 1.0 -4.6078721528 3.4839803801 -1.4739585553
$END
to here -----

Results of geometrical optimization...
HOMO (-6.67 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/