[GAMESS] triluoromethanesulfonic acid (トリフルオロメタンスルホン酸)

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 triluoromethanesulfonic acid (トリフルオロメタンスルホン酸) 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 -2.7742704198 2.4774364179 0.1812435601
S 16.0 -0.9732599245 2.1796557225 -0.1704327484
F 9.0 -3.1867608432 3.7115467986 -0.2273475869
F 9.0 -3.0440701223 2.3995054453 1.5175102439
F 9.0 -3.5765164856 1.5662322231 -0.4351873897
O 8.0 -0.3002836842 3.3385783039 0.7486436274
H 1.0 0.2836008478 2.9025671882 1.4074539002
O 8.0 -0.5168174750 0.9410167149 0.4337120961
O 8.0 -0.6391112224 2.4932529837 -1.5459157659
$END
to here -----

Results of geometrical optimization...
HOMO (-9.25 eV):



LUMO (+0.11 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/