kyoroski: [GAMESS] 1,3,5-trifluorobenzene (1,3,5-トリフルオロベンゼン)

2011/04/21

[GAMESS] 1,3,5-trifluorobenzene (1,3,5-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 1,3,5-trifluorobenzene (1,3,5-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 -5.8680523576 3.5779472791 0.3127972471
C 6.0 -6.7822942054 2.8906998805 1.1023897027
C 6.0 -7.1473005668 1.6005788618 0.7363560038
C 6.0 -5.3207774668 2.9973618509 -0.8251980560
C 6.0 -5.7029759405 1.7059923784 -1.1685529765
C 6.0 -6.6152571927 0.9964567880 -0.3965913724
F 9.0 -8.0273379341 0.9275964616 1.4887298191
F 9.0 -5.5080402304 4.8217354813 0.6545860901
H 1.0 -7.2029533507 3.3524312968 1.9874769810
F 9.0 -5.1829507004 1.1351865765 -2.2627156349
H 1.0 -6.9064748654 -0.0096643072 -0.6730730470
H 1.0 -4.6089006488 3.5417515299 -1.4338036598
$END
to here -----

Results of geometrical optimization...
two HOMOs (-0.70 eV):

1,3,5-trifluorobenzene_homo1.png