[GAMESS] azacyclopropane (アザシクロプロパン)

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 azacyclopropane (アザシクロプロパン) 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
N 7.0 -0.8332281245 2.6885875912 -2.6651551088
C 6.0 -1.9437945274 1.7445355445 -2.7095673140
C 6.0 -0.8364227049 1.5900720541 -1.7060828797
H 1.0 -1.9620383962 1.0731050001 -3.5588768803
H 1.0 -2.9067679064 2.1073678364 -2.3731508884
H 1.0 -1.0292272732 1.8454363798 -0.6718462542
H 1.0 -0.1003283962 0.8133766190 -1.8719125351
H 1.0 -1.1143916927 3.5645041828 -2.2200165518
$END
to here -----

Results of geometrical optimization...
HOMO (-6.53 eV):



LUMO (+2.26 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/