[GAMESS] p-chloroanisole (p-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 p-chloroanisole (p-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 -1.5269798843 4.1547150864 0.0087444262
C 6.0 -2.6457681931 3.3218350562 -0.0491747779
C 6.0 -2.4861211640 1.9310110944 -0.0536479693
C 6.0 -1.2097838348 1.3757279459 -0.0001647879
C 6.0 -0.0884077687 2.1981230060 0.0581565197
C 6.0 -0.2504536932 3.5850552390 0.0625674457
O 8.0 -1.5414472877 5.5219454521 0.0194155754
H 1.0 -3.6543202055 3.7192352970 -0.0915271163
H 1.0 -3.3625600190 1.2895245158 -0.0990017559
C 6.0 -2.8143356544 6.1531176044 -0.0407605351
Cl 17.0 -1.0193082924 -0.3339601282 -0.0062316252
H 1.0 -2.6518017484 7.2352494617 -0.0268755982
H 1.0 -3.4236462174 5.8966574452 0.8321389056
H 1.0 -3.3336879532 5.9063542365 -0.9726480692
H 1.0 0.6244487119 4.2294778263 0.1080691465
H 1.0 0.9100039300 1.7714863567 0.1001471532
$END
to here -----

Results of geometrical optimization...
HOMO (-5.90 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/