[GAMESS] vinyl chloride (塩化ビニル)

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 vinyl chloride (塩化ビニル) 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 -5.2176824233 1.5065402211 0.0000000000
C 6.0 -4.1311085691 2.2783866240 -0.0000000000
H 1.0 -6.2085401511 1.9463987913 0.0000000000
H 1.0 -5.1448840515 0.4233971184 -0.0000000000
H 1.0 -4.1505907298 3.3608570830 0.0000000000
Cl 17.0 -2.5422311006 1.6420152206 -0.0000000000
$END
to here -----

Results of geometrical optimization...
HOMO (-7.05 eV):



LUMO (+0.05 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/