[GAMESS] o-chloroanisole (o-クロロアニソール)

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-chloroanisole (o-クロロアニソール) 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 -1.4522508116 4.1029682119 0.0152997339
C 6.0 -2.5738861579 3.2676467590 -0.0369327257
C 6.0 -2.4243553985 1.8759839870 -0.0453198807
C 6.0 -1.1551173636 1.3045895581 -0.0013986721
C 6.0 -0.0294845295 2.1243402963 0.0517065965
C 6.0 -0.1767081057 3.5147674163 0.0604040514
O 8.0 -1.5030225842 5.4724837911 0.0277444381
H 1.0 -3.5825977080 3.6658647494 -0.0713413783
H 1.0 -3.3041621247 1.2379625267 -0.0860992663
Cl 17.0 1.2593494135 4.4777264442 0.1272126973
C 6.0 -2.7828579376 6.0861950260 -0.0413270752
H 1.0 -1.0418475856 0.2234940022 -0.0081672343
H 1.0 0.9604257130 1.6773326779 0.0861947619
H 1.0 -2.6345945507 7.1703692020 -0.0313802782
H 1.0 -3.3927036627 5.8262788211 0.8300079638
H 1.0 -3.2943099580 5.8292939508 -0.9747268686
$END
to here -----

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



LUMO (-0.16 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/