[GAMESS] 1,3-dimethoxybenzene (1,3-ジメトキシベンゼン)

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 1,3-dimethoxybenzene (1,3-ジメトキシベンゼン) 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 -5.8935036251 3.9313045773 0.3284032184
C 6.0 -7.1874625305 3.5120333838 0.0014383422
C 6.0 -7.4028449219 2.1933000064 -0.4075452093
C 6.0 -4.8223101857 3.0347306813 0.2454569306
C 6.0 -5.0534246850 1.7199926642 -0.1661814330
C 6.0 -6.3401944979 1.2968113827 -0.4925025831
O 8.0 -8.3178256314 4.2836619064 0.0393652437
H 1.0 -6.5136761608 0.2728833237 -0.8115392466
O 8.0 -3.5137996848 3.3146629601 0.5351895500
H 1.0 -8.4074714608 1.8649237098 -0.6616991805
H 1.0 -4.2230145066 1.0215467277 -0.2319988618
C 6.0 -3.2146767026 4.6340843913 0.9711284387
H 1.0 -3.4510048734 5.3693932479 0.1948764986
H 1.0 -2.1386170780 4.6870939345 1.1626942409
H 1.0 -3.7312636963 4.8670703881 1.9081541508
H 1.0 -5.7206073889 4.9503291480 0.6458695107
C 6.0 -8.1634633353 5.6391967982 0.4383060368
H 1.0 -9.1507894518 6.1103784427 0.4106072749
H 1.0 -7.5153461685 6.1839179791 -0.2561637259
H 1.0 -7.7905905676 5.7083927429 1.4655300294
$END
to here -----

Results of geometrical optimization...
HOMO (-5.41 eV):



LUMO (+0.49 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/