[GAMESS] m-chloroanisole (m-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 m-chloroanisole (m-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 -1.5122932523 4.1049306574 0.0091329152
C 6.0 -2.6373032572 3.2790857266 -0.0478937730
C 6.0 -2.4900017066 1.8879589024 -0.0524841046
C 6.0 -1.2187297386 1.3178595399 -0.0000218881
C 6.0 -0.0977320634 2.1424381322 0.0572168928
C 6.0 -0.2402065724 3.5287407424 0.0621085917
O 8.0 -1.5194918913 5.4726501854 0.0196227837
H 1.0 -3.6428798665 3.6846529153 -0.0894371693
H 1.0 -3.3689453453 1.2495155771 -0.0970411988
C 6.0 -2.7886536908 6.1115416317 -0.0413516371
H 1.0 -1.1089573418 0.2370447031 -0.0039410973
Cl 17.0 1.4732209720 1.4427956777 0.1221405557
H 1.0 -2.6196191702 7.1926096101 -0.0281466562
H 1.0 -3.3996467090 5.8592723267 0.8315715293
H 1.0 -3.3091283207 5.8672097006 -0.9732342489
H 1.0 0.6365562286 4.1690271588 0.1068335436
$END
to here -----

Results of geometrical optimization...
HOMO (-6.12 eV):



LUMO (-0.19 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/