kyoroski: [GAMESS] hexafluorobenzene (ヘキサフルオロベンゼン)

2011/05/12

[GAMESS] hexafluorobenzene (ヘキサフルオロベンゼン)

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 hexafluorobenzene (ヘキサフルオロベンゼン) 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 -5.8544015938 3.5746536193 0.2919160115
C 6.0 -6.7678875798 2.8764868713 1.0731507762
C 6.0 -7.1416619488 1.5860453370 0.7188953736
C 6.0 -5.3151126702 2.9820846986 -0.8431932579
C 6.0 -5.6890800135 1.6910476198 -1.1975841434
C 6.0 -6.6021433061 0.9931750063 -0.4167302765
F 9.0 -7.2878767683 3.4481416292 2.1678335306
F 9.0 -5.1688751159 1.1196932351 -2.2923604888
F 9.0 -4.4345240995 3.6549635727 -1.5963904705
F 9.0 -8.0222454590 0.9128529263 1.4718753699
F 9.0 -6.9627426883 -0.2513586258 -0.7582158183
F 9.0 -5.4940229813 4.8192004148 0.6337123607
$END
to here -----

Results of geometrical optimization...
two HOMOs (-7.24 eV):