[GAMESS] 1,4-diaminobenzene (1,4-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 1,4-diaminobenzene (1,4-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 -0.9651317538 0.7974369342 -0.8685263780
C 6.0 -1.7853250089 1.4609118921 -1.7815445570
C 6.0 -1.2327093594 2.2561962842 -2.7919324402
C 6.0 0.1498471136 2.3301282971 -2.9642219320
C 6.0 0.9700142616 1.6658178870 -2.0517499961
C 6.0 0.4173462750 0.8705650435 -1.0414393313
N 7.0 -1.5160221664 -0.0920400621 0.0614817247
H 1.0 -2.8660982482 1.3800539285 -1.7070003474
N 7.0 0.7006651150 3.2215149169 -3.8924646930
H 1.0 -1.8975548180 2.8047692801 -3.4530717399
H 1.0 -2.4620374412 0.1481888419 0.3405602920
H 1.0 -0.9146288073 -0.2666460542 0.8604268481
H 1.0 1.0822023470 0.3217910328 -0.3803313351
H 1.0 2.0507803656 1.7465385310 -2.1263765951
H 1.0 0.0995785880 3.3977855253 -4.6912317763
H 1.0 1.6471104654 2.9830211333 -4.1712251965
$END
to here -----

Results of geometrical optimization...
HOMO (-4.54 eV):



LUMO (+0.38 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/