[GAMESS] 1,4-dimethoxybenzene (1,4-ジメトキシベンゼン)

GAMESS calculation results - kyoroski

DFT-geometrical optimization of 1,4-dimethoxybenzene (1,4-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 -3.3546122015 2.5364130233 -0.3222571846
C 6.0 -4.5155085790 1.7985664311 -0.0778228164
C 6.0 -4.4692657736 0.4062506573 0.0526678590
C 6.0 -3.2523114393 -0.2634047949 -0.0599341473
C 6.0 -2.0908758486 0.4744743406 -0.2974321707
C 6.0 -2.1374502701 1.8675120646 -0.4291688496
O 8.0 -3.5459805664 3.8856288105 -0.4315964280
H 1.0 -5.4689404569 2.3143829427 0.0105431570
O 8.0 -3.0623701118 -1.6135651254 0.0427282168
H 1.0 -5.3991396954 -0.1185168113 0.2418212141
H 1.0 -1.2065486950 2.3924604720 -0.6129327858
H 1.0 -1.1370197115 -0.0405097143 -0.3828605984
C 6.0 -2.4008493103 4.6728437213 -0.7340927614
C 6.0 -4.2237079969 -2.4119288932 0.2320589903
H 1.0 -1.9666046125 4.3855264851 -1.6974481921
H 1.0 -1.6584892696 4.6135641498 0.0685257489
H 1.0 -2.7234856888 5.7155763575 -0.8126733091
H 1.0 -4.7118156893 -2.1784277549 1.1840404557
H 1.0 -3.9073512154 -3.4588047543 0.2682643171
H 1.0 -4.9193905159 -2.3034717539 -0.6067944470
$END
to here -----

Results of geometrical optimization...
HOMO (-5.20 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/