[GAMESS] 1,2-diaminobenzene (1,2-ジアミノベンゼン)

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-diaminobenzene (1,2-ジアミノベンゼン) 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 -0.8867512507 0.8062167281 -0.9343401015
C 6.0 -1.7090851352 1.4486552453 -1.8626157766
C 6.0 -1.1509386652 2.2468372790 -2.8627868116
C 6.0 0.2324781244 2.3847584602 -2.9528438671
C 6.0 1.0622239828 1.6849801365 -2.0748966857
C 6.0 0.5121015652 0.8259942873 -1.1208718395
N 7.0 -1.4506668112 -0.0311377328 0.0571220997
H 1.0 -2.7891150542 1.3548468161 -1.7977922160
H 1.0 0.6672890023 3.0276920462 -3.7136449536
H 1.0 -1.7970736989 2.7694692349 -3.5632210621
H 1.0 2.1393666544 1.7947228187 -2.1596730163
N 7.0 1.3514118136 0.1443057498 -0.2081719004
H 1.0 -2.3887947593 0.2622059183 0.3115797387
H 1.0 -0.8405764515 -0.0347586620 0.8733856443
H 1.0 2.2694162389 -0.0381174127 -0.6017148077
H 1.0 0.8996822867 -0.7256204157 0.0705443003
$END
to here -----

Results of geometrical optimization...
HOMO (-4.95 eV):



LUMO (+0.63 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/