[GAMESS] 1,3,5-trimethoxybenzene (1,3,5-トリメトキシベンゼン)

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 1,3,5-trimethoxybenzene (1,3,5-トリメトキシベンゼン) 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 -3.3079587116 2.6849367244 -0.3647525567
C 6.0 -4.4794259368 1.9669132780 -0.1061929370
C 6.0 -4.4424106566 0.5799933978 0.0395262765
C 6.0 -3.2215756880 -0.0917590951 -0.0747119247
C 6.0 -2.0460059219 0.6143034761 -0.3309553395
C 6.0 -2.0954668116 2.0040107839 -0.4758978400
O 8.0 -3.4838962611 4.0374748200 -0.4857721345
H 1.0 -5.4071140799 2.5237259686 -0.0250451496
O 8.0 -5.5168706712 -0.2302656681 0.2924570183
H 1.0 -1.1652252314 2.5257589825 -0.6750455548
O 8.0 -0.7955197784 0.0720792086 -0.4622458953
C 6.0 -2.3235026686 4.8140726858 -0.7570971970
H 1.0 -1.8766406165 4.5342613846 -1.7168853984
H 1.0 -1.5959429390 4.7346998573 0.0574523222
H 1.0 -2.6316708114 5.8617069106 -0.8266697104
H 1.0 -3.2242685369 -1.1704268778 0.0423344669
C 6.0 -6.7819428559 0.4053041611 0.4298560336
C 6.0 -0.6874688609 -1.3376216640 -0.3063348958
H 1.0 -7.5256957300 -0.3715494267 0.6315452937
H 1.0 -7.0723216421 0.9113198868 -0.4968292141
H 1.0 -6.7858123202 1.0978844645 1.2780919754
H 1.0 0.3656585634 -1.6075009127 -0.4305665537
H 1.0 -1.2592836142 -1.8648576253 -1.0771419499
H 1.0 -0.9943515573 -1.6487410780 0.6977776661
$END
to here -----

Results of geometrical optimization...
HOMO (-5.52 eV)。



LUMO (+0.82 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/