[GAMESS] acetyl chloride (塩化アセチル)

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 acetyl chloride (塩化アセチル) 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 -6.0542720501 3.2258616107 0.2234119713
C 6.0 -4.8838463930 4.1334552744 -0.0490891794
O 8.0 -5.8960074321 2.0160018082 0.3655638882
Cl 17.0 -7.5687204323 4.0717464521 0.3087586491
H 1.0 -5.1924093888 5.1760551172 -0.1703589648
H 1.0 -4.3896356759 3.8107131343 -0.9689575870
H 1.0 -4.1844471830 4.0740667313 0.7885194903
$END
to here -----

Results of geometrical optimization...
HOMO (-8.08 eV):



LUMO (-1.03 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/