[GAMESS] 2-aminopyridine (2-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 2-aminopyridine (2-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 -0.7729191754 0.6390547816 -1.0287736287
N 7.0 -1.5722600393 1.3342136288 -1.8690477097
C 6.0 -0.9738715243 2.1664865713 -2.7369506738
C 6.0 0.4022978939 2.3387042639 -2.7899679046
C 6.0 1.2055580125 1.6101435913 -1.9166738983
C 6.0 0.6078764179 0.7391396760 -1.0156629888
N 7.0 -1.8114076155 2.8896386321 -3.5828007885
H 1.0 -1.5588309352 2.7517997918 -4.5539503141
H 1.0 -2.7577750804 2.5682025894 -3.3923051126
H 1.0 1.1998178830 0.1585145406 -0.3176207820
H 1.0 -1.2918686629 -0.0224593944 -0.3414223764
H 1.0 2.2845920500 1.7289263392 -1.9362703399
H 1.0 0.8441871690 3.0379696391 -3.4908679828
$END
to here -----

Results of geometrical optimization...
HOMO (-5.66 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/