[GAMESS] 4-aminopyridine (4-アミノピリジン)

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 4-aminopyridine (4-アミノピリジン) 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 -0.8700276106 0.5843715698 -0.9769440776
N 7.0 -1.6705186837 1.2423220292 -1.8404423876
C 6.0 -1.0595859301 2.0877062895 -2.6958932527
C 6.0 0.3125972557 2.2815191020 -2.7432897424
C 6.0 1.1237769241 1.5389499242 -1.8892617386
C 6.0 0.5104145707 0.7136614292 -0.9506278083
H 1.0 1.0885027460 0.1766690873 -0.2080959723
H 1.0 -1.3828541708 -0.0643021372 -0.2724414005
N 7.0 2.4995717544 1.7936685027 -1.8183091355
H 1.0 -1.7233420667 2.6351394412 -3.3590809818
H 1.0 0.7323322292 3.0003963142 -3.4367373919
H 1.0 2.9003496633 2.1344067070 -2.6868990647
H 1.0 3.0396890180 1.0296572955 -1.4237582255
$END
to here -----

Results of geometrical optimization...
HOMO (-6.01 eV):



LUMO (+0.19 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/