[GAMESS] p-chlorophenol (p-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 p-chlorophenol (p-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 -1.3865483927 4.1955211615 0.0080851255
C 6.0 -2.5233746436 3.3925696446 -0.0301357404
C 6.0 -2.3801766738 2.0029826880 -0.0319169355
C 6.0 -1.1058686584 1.4355707616 0.0044334686
C 6.0 0.0284727806 2.2454600132 0.0426092541
C 6.0 -0.1141367647 3.6336032894 0.0444020063
O 8.0 -1.4778398780 5.5555180712 0.0113183245
H 1.0 -3.5186967995 3.8246990485 -0.0585768314
Cl 17.0 -0.9339857598 -0.2766379542 0.0020996260
H 1.0 -3.2626974399 1.3691457304 -0.0616343531
H 1.0 0.7627483132 4.2745464347 0.0739790005
H 1.0 1.0216084764 1.8054573665 0.0709488331
H 1.0 -2.4157215265 5.8069929545 -0.0161703724
$END
to here -----

Results of geometrical optimization...
HOMO (-5.99 eV):



LUMO (-0.30 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/