[GAMESS] 1,2-dimethoxybenzene (1,2-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 1,2-dimethoxybenzene (1,2-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 -5.9875242476 4.1948255628 0.1417769150
C 6.0 -7.2908825314 3.6864608587 0.0441924729
C 6.0 -7.5138611555 2.3268948239 -0.1939403265
C 6.0 -4.9058428580 3.3040025877 0.0239602948
C 6.0 -5.1388971543 1.9485854974 -0.2426259661
C 6.0 -6.4379941477 1.4584026083 -0.3448420152
H 1.0 -8.1619053852 4.3257941975 0.1424638097
O 8.0 -5.6993442813 5.5210212031 0.3275271565
C 6.0 -6.7788573538 6.4448516770 0.2998649615
H 1.0 -6.6079171342 0.4034722240 -0.5421017042
O 8.0 -3.5748178699 3.6350760251 0.0829608642
H 1.0 -8.5304789121 1.9492925016 -0.2712355915
H 1.0 -4.2955903973 1.2729836840 -0.3618423567
C 6.0 -3.2275431781 4.5689898123 1.1001787360
H 1.0 -7.3163302839 6.4005526575 -0.6532244616
H 1.0 -6.3594628817 7.4507757672 0.3976060194
H 1.0 -7.4550304970 6.2843081757 1.1458506019
H 1.0 -3.2708023340 5.5901873684 0.7106320342
H 1.0 -2.1892117472 4.3735289535 1.3865707107
H 1.0 -3.8424479693 4.4609643055 2.0007123240
$END
to here -----

Results of geometrical optimization...
HOMO (-5.63 eV):



LUMO (+0.30 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/