[GAMESS] azacyclopentane (アザシクロペンタン)

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 xx 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 -0.7978934348 2.5077185157 -2.6179699092
C 6.0 -2.2208834476 2.8339504043 -2.6207995106
C 6.0 -0.6874935451 1.2862383534 -1.8245089266
H 1.0 -0.2534165006 3.2605505096 -2.2010997335
C 6.0 -1.9328117204 0.4858389191 -2.1761570284
H 1.0 -0.6815452741 1.5287558293 -0.7551011015
H 1.0 0.2304503962 0.7389371944 -2.0559486493
C 6.0 -2.8809754320 1.4841696792 -2.8279513533
H 1.0 -2.4741113368 3.5423977949 -3.4136313807
H 1.0 -2.5166644788 3.2670820113 -1.6575192200
H 1.0 -2.9705653934 1.2622502782 -3.8986127580
H 1.0 -3.8835822634 1.4446933044 -2.3918519324
H 1.0 -2.3778953051 0.0417037542 -1.2794533526
H 1.0 -1.7012810105 -0.3258135091 -2.8747786654
$END

to here -----

Results of geometrical optimization...
HOMO (-5.74 eV):



LUMO (+2.31 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/