[GAMESS] 3-aminopyridine (3-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 3-aminopyridine (3-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 -0.8041525126 0.6151642023 -0.9531844677
N 7.0 -1.6059032605 1.2848745394 -1.8060654110
C 6.0 -0.9883729747 2.0935623580 -2.7024690934
C 6.0 0.3872840104 2.3150304634 -2.7615783757
C 6.0 1.1754738899 1.5558149550 -1.8985805155
C 6.0 0.5773864292 0.7092897931 -0.9661456498
H 1.0 1.1773129423 0.1265120544 -0.2764535621
H 1.0 -1.3155186205 -0.0311599016 -0.2464125383
H 1.0 2.2587025164 1.6153006998 -1.9454779094
N 7.0 0.9759222771 3.0667380543 -3.7856023029
H 1.0 -1.6603826186 2.5810079687 -3.4022534441
H 1.0 0.3771223932 3.8015301608 -4.1516564617
H 1.0 1.9046799810 3.4095463498 -3.5590284167
$END
to here -----

Results of geometrical optimization...
HOMO (-5.66 eV):



LUMO (-0.27 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/