[GAMESS] 1,3-diaminobenzene (1,3-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 1,3-diaminobenzene (1,3-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 -0.9402758649 0.8419955616 -0.9036176936
C 6.0 -1.7633672141 1.5063169906 -1.8142601017
C 6.0 -1.2108293863 2.2673846856 -2.8445568480
C 6.0 0.1747331077 2.3502813382 -2.9843686324
C 6.0 1.0184010194 1.6947269256 -2.0863561696
C 6.0 0.4456130072 0.8842861078 -1.0985652228
N 7.0 -1.4967761477 -0.0409358991 0.0326709582
H 1.0 -2.8439780408 1.4207943082 -1.7404297809
H 1.0 0.5899851867 2.9161973683 -3.8136945675
H 1.0 -1.8596023654 2.7719270229 -3.5552454459
N 7.0 2.4001926149 1.6553462993 -2.3207657547
H 1.0 -2.4358681655 0.2131650623 0.3218550389
H 1.0 -0.8889061757 -0.2294840420 0.8233358088
H 1.0 1.0900884627 0.2792285213 -0.4675143031
H 1.0 2.7521564462 2.4715178292 -2.8107563097
H 1.0 2.9460240549 1.4389485521 -1.4928505443
$END
to here -----

Results of geometrical optimization...
HOMO (-4.93 eV):



LUMO (+0.68 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/