[GAMESS] azacyclobutane (アザシクロブタン)

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 azacyclobutane (アザシクロブタン) 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 -0.8744705985 2.4035470333 -2.6574713886
C 6.0 -2.2234795001 1.8686462948 -2.8744276072
C 6.0 -0.6978065006 1.5573465339 -1.4718288081
H 1.0 -0.8493936196 3.4083381810 -2.4617404536
C 6.0 -1.9140327288 0.7314746595 -1.8977985983
H 1.0 -1.6683429993 -0.2217901595 -2.3766192684
H 1.0 -2.6643298199 0.5656891373 -1.1184602582
H 1.0 -2.4180638548 1.5519415118 -3.9045236873
H 1.0 -3.0280581391 2.5369748460 -2.5504298388
H 1.0 -0.8207200011 2.0865874859 -0.5211550056
H 1.0 0.2491838892 1.0077137609 -1.4524396011
$END

to here -----

Results of geometrical optimization...
HOMO (-5.85 eV):



LUMO (+2.34 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/