[GAMESS] methanesulfonic acid (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 methanesulfonic acid (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 -2.7386948152 2.5364142866 0.2884592371
S 16.0 -1.0399624098 2.2004458583 -0.1143542890
H 1.0 -2.9838432380 3.5493259149 -0.0362780871
H 1.0 -2.8737671130 2.4289664332 1.3665214629
H 1.0 -3.3609060812 1.8124567920 -0.2408100230
O 8.0 -0.3626646372 3.3531039553 0.7899596371
H 1.0 0.3035610701 2.9268262229 1.3712613664
O 8.0 -0.6407094199 0.9468695577 0.4831513451
O 8.0 -0.7980482211 2.5152159377 -1.5020094404
$END
to here -----

Results of geometrical optimization...
HOMO (-8.24 eV):



LUMO (+0.87 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/