[GAMESS] o-chlorophenol (o-クロロフェノール)

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 o-chlorophenol (o-クロロフェノール) 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 -1.4803208732 4.2091417613 0.0067798063
C 6.0 -2.6206299188 3.4053519193 -0.0418045319
C 6.0 -2.4887229690 2.0152870382 -0.0449731912
C 6.0 -1.2225548250 1.4302710149 0.0002182535
C 6.0 -0.0831580932 2.2349801887 0.0487936716
C 6.0 -0.2103868554 3.6259114636 0.0521544707
O 8.0 -1.6093069687 5.5710415149 0.0098570778
H 1.0 -3.6145280345 3.8412369740 -0.0774074052
H 1.0 -3.3747611107 1.3855452725 -0.0827567567
Cl 17.0 1.2219379190 4.5864473179 0.1129174157
H 1.0 -2.5504315158 5.8047237734 -0.0252119413
H 1.0 -1.1224458091 0.3474262254 -0.0023637372
H 1.0 0.9005403782 1.7745011872 0.0838736363
$END
to here -----

Results of geometrical optimization...
HOMO (-6.10 eV):



LUMO (-0.24 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/